SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep23-b3f00801/inputs/seq.fa: 1 curr_seq: _GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUACGAAGGAAGGUUUGGUAUGGGGUAGUUGUCGUAC 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 37 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: 190 n_atoms_counter: 190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 37.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 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: 1 Temperature: 1.100000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 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: 1 Temperature: 1.200000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -142.644626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.644626 (E_RNA) where: Base-Base interactions energy: 1.731 where: short stacking energy: 1.731 Base-Backbone interact. energy: -0.000 local terms energy: -144.375499 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -16.189 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -223.432659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.432659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.432659 (E_RNA) where: Base-Base interactions energy: -111.173 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.091 local terms energy: -112.168813 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -209.045548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.045548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.045548 (E_RNA) where: Base-Base interactions energy: -103.356 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.632 local terms energy: -105.058020 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -195.767184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.767184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.767184 (E_RNA) where: Base-Base interactions energy: -82.477 where: short stacking energy: -82.021 Base-Backbone interact. energy: 1.069 local terms energy: -114.358996 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -188.970339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.970339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.970339 (E_RNA) where: Base-Base interactions energy: -77.663 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.136 local terms energy: -111.171599 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -175.171947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.171947 (E_RNA) where: Base-Base interactions energy: -71.452 where: short stacking energy: -71.452 Base-Backbone interact. energy: 1.888 local terms energy: -105.607727 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -153.457624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.457624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.457624 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -53.566 Base-Backbone interact. energy: -0.670 local terms energy: -96.901049 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -154.878312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.878312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.878312 (E_RNA) where: Base-Base interactions energy: -63.115 where: short stacking energy: -63.115 Base-Backbone interact. energy: 1.643 local terms energy: -93.407026 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -151.286933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.286933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.286933 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.252 local terms energy: -101.114677 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -141.548179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.548179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.548179 (E_RNA) where: Base-Base interactions energy: 1.732 where: short stacking energy: 1.732 Base-Backbone interact. energy: -0.000 local terms energy: -143.280094 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -15.838 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -141.548142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.548142 (E_RNA) where: Base-Base interactions energy: 1.732 where: short stacking energy: 1.732 Base-Backbone interact. energy: -0.000 local terms energy: -143.280094 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -15.838 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -239.196793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.196793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.196793 (E_RNA) where: Base-Base interactions energy: -134.121 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.253 local terms energy: -104.822901 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -223.083501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083501 (E_RNA) where: Base-Base interactions energy: -127.550 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.593 local terms energy: -94.939655 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -14.566 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -187.162618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.162618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.162618 (E_RNA) where: Base-Base interactions energy: -84.987 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.625 local terms energy: -101.550514 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -13.718 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: 3 Temperature: 1.050000 Total energy: -228.932881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.932881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.932881 (E_RNA) where: Base-Base interactions energy: -121.283 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.360 local terms energy: -107.290108 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -202.795370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.795370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.795370 (E_RNA) where: Base-Base interactions energy: -110.383 where: short stacking energy: -68.454 Base-Backbone interact. energy: -2.018 local terms energy: -90.394403 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -186.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.708732 (E_RNA) where: Base-Base interactions energy: -102.097 where: short stacking energy: -58.053 Base-Backbone interact. energy: -1.050 local terms energy: -83.562146 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -5.663 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: 3 Temperature: 1.200000 Total energy: -141.998533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.998533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.998533 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -46.860 Base-Backbone interact. energy: 0.812 local terms energy: -89.518838 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: 6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -137.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.567928 (E_RNA) where: Base-Base interactions energy: -53.792 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.411 local terms energy: -83.364166 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -122.864635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.864635 (E_RNA) where: Base-Base interactions energy: -47.655 where: short stacking energy: -18.900 Base-Backbone interact. energy: -0.521 local terms energy: -74.688515 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 1.825 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -119.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545704 (E_RNA) where: Base-Base interactions energy: -55.026 where: short stacking energy: -53.773 Base-Backbone interact. energy: 0.381 local terms energy: -64.900893 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -281.938323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.938323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938323 (E_RNA) where: Base-Base interactions energy: -162.559 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.214 local terms energy: -119.165118 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -275.273093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.273093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.273093 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -88.522 Base-Backbone interact. energy: -1.009 local terms energy: -113.158443 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -244.901082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.901082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.901082 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.793 local terms energy: -103.536389 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -211.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322619 (E_RNA) where: Base-Base interactions energy: -122.686 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.292 local terms energy: -88.344488 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -12.520 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -235.145351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.145351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.145351 (E_RNA) where: Base-Base interactions energy: -131.530 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.794 local terms energy: -102.821019 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -205.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658957 (E_RNA) where: Base-Base interactions energy: -108.003 where: short stacking energy: -61.228 Base-Backbone interact. energy: 0.032 local terms energy: -97.688153 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -159.448102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.448102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.448102 (E_RNA) where: Base-Base interactions energy: -80.517 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.836 local terms energy: -78.095244 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -136.375704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.375704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.375704 (E_RNA) where: Base-Base interactions energy: -73.662 where: short stacking energy: -53.964 Base-Backbone interact. energy: 2.743 local terms energy: -65.456679 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -133.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172677 (E_RNA) where: Base-Base interactions energy: -57.533 where: short stacking energy: -52.792 Base-Backbone interact. energy: 1.244 local terms energy: -76.882876 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -117.277363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.277363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.277363 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.074 local terms energy: -74.461434 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -18.960 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -323.966748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.966748 (E_RNA) where: Base-Base interactions energy: -196.980 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.015 local terms energy: -126.971774 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -29.695 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -286.884787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.884787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.884787 (E_RNA) where: Base-Base interactions energy: -174.773 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.367 local terms energy: -111.744817 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -264.063946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.063946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.063946 (E_RNA) where: Base-Base interactions energy: -167.849 where: short stacking energy: -89.780 Base-Backbone interact. energy: 0.510 local terms energy: -96.724368 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -7.381 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -259.326542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.326542 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.005 local terms energy: -118.168770 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -204.424238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.424238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424238 (E_RNA) where: Base-Base interactions energy: -109.282 where: short stacking energy: -76.592 Base-Backbone interact. energy: -1.101 local terms energy: -94.041056 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -185.863610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.863610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.863610 (E_RNA) where: Base-Base interactions energy: -91.994 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.257 local terms energy: -93.612214 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -167.684487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.684487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.684487 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.490 local terms energy: -92.456394 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -151.877145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.877145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.877145 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -67.862 Base-Backbone interact. energy: 0.483 local terms energy: -76.163316 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -135.647845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.647845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.647845 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -48.486 Base-Backbone interact. energy: -0.243 local terms energy: -78.930794 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -1.236 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -129.259550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.259550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.259550 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -38.566 Base-Backbone interact. energy: -1.203 local terms energy: -84.803798 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -327.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.192676 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.315 local terms energy: -130.573812 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.550 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -301.777996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.777996 (E_RNA) where: Base-Base interactions energy: -181.846 where: short stacking energy: -96.040 Base-Backbone interact. energy: -1.372 local terms energy: -118.559810 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -289.982246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.982246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982246 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -93.782 Base-Backbone interact. energy: -1.818 local terms energy: -109.047104 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -262.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.045763 (E_RNA) where: Base-Base interactions energy: -139.366 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.165 local terms energy: -122.514273 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -183.951047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.951047 (E_RNA) where: Base-Base interactions energy: -96.475 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.288 local terms energy: -87.188194 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -154.271864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.271864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.271864 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.154 local terms energy: -90.713121 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -18.069 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -169.343721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.343721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.343721 (E_RNA) where: Base-Base interactions energy: -81.921 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.021 local terms energy: -87.401201 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -16.908 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: 6 Temperature: 1.250000 Total energy: -144.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.406534 (E_RNA) where: Base-Base interactions energy: -47.671 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.599 local terms energy: -96.136055 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -133.185152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.185152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.185152 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -45.797 Base-Backbone interact. energy: -0.065 local terms energy: -74.033206 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -120.210411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.210411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.210411 (E_RNA) where: Base-Base interactions energy: -46.406 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.538 local terms energy: -73.266219 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -321.205120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.205120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.205120 (E_RNA) where: Base-Base interactions energy: -191.810 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.642 local terms energy: -128.753613 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -307.465360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.465360 (E_RNA) where: Base-Base interactions energy: -186.740 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.775 local terms energy: -119.949799 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -275.848457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.848457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.848457 (E_RNA) where: Base-Base interactions energy: -182.673 where: short stacking energy: -89.147 Base-Backbone interact. energy: -2.093 local terms energy: -91.082422 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -14.826 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -202.475020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.475020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.475020 (E_RNA) where: Base-Base interactions energy: -112.490 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.295 local terms energy: -89.690024 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -13.066 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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -220.553729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.553729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.553729 (E_RNA) where: Base-Base interactions energy: -119.575 where: short stacking energy: -69.940 Base-Backbone interact. energy: 0.427 local terms energy: -101.405479 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -14.957 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -155.322314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.322314 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -44.781 Base-Backbone interact. energy: 0.550 local terms energy: -86.362758 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -14.878 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -174.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.546807 (E_RNA) where: Base-Base interactions energy: -83.112 where: short stacking energy: -60.739 Base-Backbone interact. energy: -1.500 local terms energy: -89.935011 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -150.637151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.637151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.637151 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -57.741 Base-Backbone interact. energy: 1.297 local terms energy: -81.162764 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -8.148 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -119.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.873019 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.397 local terms energy: -81.497561 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -130.777601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.777601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.777601 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -40.363 Base-Backbone interact. energy: 0.966 local terms energy: -77.790484 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -340.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759431 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.042 local terms energy: -136.598526 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -35.279 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -312.782881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.782881 (E_RNA) where: Base-Base interactions energy: -182.214 where: short stacking energy: -92.717 Base-Backbone interact. energy: -0.243 local terms energy: -130.325902 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -294.249785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249785 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -91.341 Base-Backbone interact. energy: -1.600 local terms energy: -113.147885 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -210.977673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.977673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977673 (E_RNA) where: Base-Base interactions energy: -97.909 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.239 local terms energy: -112.829074 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -213.064399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064399 (E_RNA) where: Base-Base interactions energy: -114.643 where: short stacking energy: -68.117 Base-Backbone interact. energy: 0.184 local terms energy: -98.605669 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -161.526538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.526538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.526538 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -47.711 Base-Backbone interact. energy: 0.231 local terms energy: -90.021652 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -11.290 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: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -142.138140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.138140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.138140 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.174 local terms energy: -80.337075 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -4.368 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -141.819958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.819958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.819958 (E_RNA) where: Base-Base interactions energy: -65.276 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.181 local terms energy: -76.362720 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -127.004651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.004651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.004651 (E_RNA) where: Base-Base interactions energy: -49.725 where: short stacking energy: -42.841 Base-Backbone interact. energy: -3.546 local terms energy: -73.733229 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.733430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.733430 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.252 local terms energy: -80.338599 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -328.552126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552126 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.182 local terms energy: -134.662589 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -303.704441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.704441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.704441 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -94.270 Base-Backbone interact. energy: -1.190 local terms energy: -121.277033 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -308.959420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959420 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -101.355 Base-Backbone interact. energy: 0.184 local terms energy: -120.477938 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -193.547970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.547970 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -75.693 Base-Backbone interact. energy: 0.987 local terms energy: -108.043587 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -253.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.170013 (E_RNA) where: Base-Base interactions energy: -143.593 where: short stacking energy: -73.511 Base-Backbone interact. energy: 0.012 local terms energy: -109.588631 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -16.064 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -165.533466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.533466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.533466 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -63.648 Base-Backbone interact. energy: -1.631 local terms energy: -93.498961 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -155.415401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415401 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.684 local terms energy: -86.440083 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -137.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.359755 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.247 local terms energy: -82.797886 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -144.749671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.749671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.749671 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.519 local terms energy: -76.265501 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -131.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.608146 (E_RNA) where: Base-Base interactions energy: -54.790 where: short stacking energy: -52.367 Base-Backbone interact. energy: -0.360 local terms energy: -76.457835 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -358.324752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.324752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324752 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -111.251 Base-Backbone interact. energy: -1.026 local terms energy: -126.284387 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -294.609793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.609793 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -94.209 Base-Backbone interact. energy: 0.850 local terms energy: -120.679084 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -302.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.407690 (E_RNA) where: Base-Base interactions energy: -196.422 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.420 local terms energy: -105.565549 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -220.485677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.485677 (E_RNA) where: Base-Base interactions energy: -118.197 where: short stacking energy: -75.901 Base-Backbone interact. energy: -0.392 local terms energy: -101.897118 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -232.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.302296 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.058 local terms energy: -95.077355 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -161.541910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.541910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541910 (E_RNA) where: Base-Base interactions energy: -69.358 where: short stacking energy: -65.159 Base-Backbone interact. energy: -0.513 local terms energy: -91.670731 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -144.312404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.312404 (E_RNA) where: Base-Base interactions energy: -50.093 where: short stacking energy: -44.740 Base-Backbone interact. energy: -0.280 local terms energy: -93.938632 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -142.657405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.657405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.657405 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -43.313 Base-Backbone interact. energy: -1.090 local terms energy: -87.644281 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -135.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330238 (E_RNA) where: Base-Base interactions energy: -51.720 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.320 local terms energy: -83.289312 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -122.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.050223 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -45.701 Base-Backbone interact. energy: 3.302 local terms energy: -72.681614 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -372.555700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.555700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555700 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -106.920 Base-Backbone interact. energy: 0.061 local terms energy: -133.981828 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.007 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -312.090777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.090777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.090777 (E_RNA) where: Base-Base interactions energy: -194.555 where: short stacking energy: -94.139 Base-Backbone interact. energy: -1.079 local terms energy: -116.457150 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -285.443697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.443697 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.323 local terms energy: -110.865684 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -215.119232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.119232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.119232 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -76.476 Base-Backbone interact. energy: 0.337 local terms energy: -93.749893 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -195.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.472943 (E_RNA) where: Base-Base interactions energy: -100.741 where: short stacking energy: -72.149 Base-Backbone interact. energy: -0.273 local terms energy: -94.458508 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -161.021808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.021808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.021808 (E_RNA) where: Base-Base interactions energy: -77.746 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.217 local terms energy: -83.058194 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -138.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.541451 (E_RNA) where: Base-Base interactions energy: -50.435 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.354 local terms energy: -87.751867 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -172.747641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.747641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.747641 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -55.313 Base-Backbone interact. energy: 0.006 local terms energy: -92.481222 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -137.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.624241 (E_RNA) where: Base-Base interactions energy: -63.830 where: short stacking energy: -37.434 Base-Backbone interact. energy: 0.188 local terms energy: -73.982334 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -133.888997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.888997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.888997 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.159 local terms energy: -96.292476 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -383.712996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.712996 (E_RNA) where: Base-Base interactions energy: -246.349 where: short stacking energy: -111.941 Base-Backbone interact. energy: -0.999 local terms energy: -136.365681 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -337.611321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.611321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.611321 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -116.304 Base-Backbone interact. energy: -1.249 local terms energy: -133.152990 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -299.154455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.154455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.154455 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -108.711 Base-Backbone interact. energy: -1.268 local terms energy: -115.612044 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.175 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -179.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.477732 (E_RNA) where: Base-Base interactions energy: -95.733 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.852 local terms energy: -82.892878 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -4.910 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -182.823673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.823673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.823673 (E_RNA) where: Base-Base interactions energy: -87.249 where: short stacking energy: -52.934 Base-Backbone interact. energy: -0.260 local terms energy: -95.314016 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -166.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.296367 (E_RNA) where: Base-Base interactions energy: -69.363 where: short stacking energy: -68.568 Base-Backbone interact. energy: 0.391 local terms energy: -97.323783 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -151.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.163572 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -68.526 Base-Backbone interact. energy: 0.223 local terms energy: -81.432051 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -143.092143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.092143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.092143 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -43.380 Base-Backbone interact. energy: -1.235 local terms energy: -84.078155 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -127.429716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.429716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.429716 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -44.565 Base-Backbone interact. energy: 0.609 local terms energy: -80.073310 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -151.780518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.780518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.780518 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -52.746 Base-Backbone interact. energy: -1.430 local terms energy: -81.939196 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -366.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046926 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.237 local terms energy: -124.351046 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.748 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -314.547060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547060 (E_RNA) where: Base-Base interactions energy: -194.497 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.013 local terms energy: -120.037245 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.632 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -305.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.693427 (E_RNA) where: Base-Base interactions energy: -191.773 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.116 local terms energy: -113.804633 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -196.011898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.011898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.011898 (E_RNA) where: Base-Base interactions energy: -93.946 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.582 local terms energy: -101.484124 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -168.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.034086 (E_RNA) where: Base-Base interactions energy: -67.548 where: short stacking energy: -55.911 Base-Backbone interact. energy: 2.141 local terms energy: -102.626955 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -13.908 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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -164.953676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.953676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.953676 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -68.064 Base-Backbone interact. energy: 0.376 local terms energy: -97.665062 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -155.326882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326882 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -53.180 Base-Backbone interact. energy: 1.921 local terms energy: -91.862297 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -146.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.445273 (E_RNA) where: Base-Base interactions energy: -59.274 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.484 local terms energy: -86.688187 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.189465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.189465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.189465 (E_RNA) where: Base-Base interactions energy: -43.045 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.145 local terms energy: -78.000116 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -135.510628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.510628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.510628 (E_RNA) where: Base-Base interactions energy: -54.457 where: short stacking energy: -34.165 Base-Backbone interact. energy: 0.171 local terms energy: -81.225040 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: 3.469 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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -357.403131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403131 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -107.587 Base-Backbone interact. energy: 0.593 local terms energy: -121.336205 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -303.334275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.334275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334275 (E_RNA) where: Base-Base interactions energy: -182.175 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.955 local terms energy: -120.204497 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.925 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -292.227159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.227159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227159 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.824 local terms energy: -114.623804 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -234.173734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.173734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.173734 (E_RNA) where: Base-Base interactions energy: -120.918 where: short stacking energy: -83.881 Base-Backbone interact. energy: 0.204 local terms energy: -113.460287 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -174.779312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.779312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.779312 (E_RNA) where: Base-Base interactions energy: -81.496 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.122 local terms energy: -93.161232 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -190.533871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.533871 (E_RNA) where: Base-Base interactions energy: -96.713 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.789 local terms energy: -93.031625 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -142.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.800139 (E_RNA) where: Base-Base interactions energy: -58.141 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.320 local terms energy: -84.339825 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 4.617 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -161.800518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.800518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.800518 (E_RNA) where: Base-Base interactions energy: -74.773 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.138 local terms energy: -86.890043 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -137.483979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.483979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.483979 (E_RNA) where: Base-Base interactions energy: -47.392 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.284 local terms energy: -89.807661 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.174264 (E_RNA) where: Base-Base interactions energy: -38.561 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.540 local terms energy: -85.073597 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -353.447041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.447041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.447041 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -99.298 Base-Backbone interact. energy: -1.147 local terms energy: -122.816048 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -306.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.998053 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.183 local terms energy: -127.223750 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -32.044 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -301.292357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292357 (E_RNA) where: Base-Base interactions energy: -189.491 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.444 local terms energy: -111.356730 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -253.633958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.633958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633958 (E_RNA) where: Base-Base interactions energy: -138.844 where: short stacking energy: -94.954 Base-Backbone interact. energy: -1.068 local terms energy: -113.722073 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -174.978947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.978947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.978947 (E_RNA) where: Base-Base interactions energy: -76.164 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.743 local terms energy: -98.072123 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -183.723393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.723393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.723393 (E_RNA) where: Base-Base interactions energy: -72.471 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.956 local terms energy: -110.295731 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -13.320 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -156.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.267419 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.305 local terms energy: -86.191377 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -136.293134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.293134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.293134 (E_RNA) where: Base-Base interactions energy: -49.486 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.597 local terms energy: -86.209593 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -120.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.833528 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.401 local terms energy: -83.002352 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: 4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -126.167013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.167013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.167013 (E_RNA) where: Base-Base interactions energy: -54.914 where: short stacking energy: -36.446 Base-Backbone interact. energy: -1.785 local terms energy: -69.467366 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -310.881503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.881503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.881503 (E_RNA) where: Base-Base interactions energy: -197.152 where: short stacking energy: -109.033 Base-Backbone interact. energy: 0.548 local terms energy: -114.277162 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -25.114 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -345.608243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.608243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.608243 (E_RNA) where: Base-Base interactions energy: -210.470 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.802 local terms energy: -134.336574 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.088 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -252.333265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.333265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.333265 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -90.704 Base-Backbone interact. energy: -1.020 local terms energy: -109.577829 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -302.022615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.022615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.022615 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.012 local terms energy: -128.293780 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -178.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.292106 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.216 local terms energy: -102.045200 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -11.862 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -183.903425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.903425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.903425 (E_RNA) where: Base-Base interactions energy: -92.410 where: short stacking energy: -59.291 Base-Backbone interact. energy: -1.040 local terms energy: -90.453299 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -12.256 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -145.571590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.571590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.571590 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.551 local terms energy: -81.676295 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -154.719297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.719297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.719297 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -45.120 Base-Backbone interact. energy: 2.674 local terms energy: -83.620686 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -132.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.672818 (E_RNA) where: Base-Base interactions energy: -47.518 where: short stacking energy: -38.454 Base-Backbone interact. energy: 0.329 local terms energy: -85.484297 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -6.202 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -137.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.953213 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.341 local terms energy: -88.711081 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -347.077094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077094 (E_RNA) where: Base-Base interactions energy: -218.243 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.310 local terms energy: -128.524121 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.792 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -346.861641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.861641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861641 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -105.301 Base-Backbone interact. energy: -2.281 local terms energy: -121.165434 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -285.793630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.793630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793630 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -101.735 Base-Backbone interact. energy: -1.364 local terms energy: -111.558522 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -267.961936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.961936 (E_RNA) where: Base-Base interactions energy: -152.219 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.113 local terms energy: -115.629736 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -18.726 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -166.547667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.547667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.547667 (E_RNA) where: Base-Base interactions energy: -83.797 where: short stacking energy: -66.088 Base-Backbone interact. energy: 2.961 local terms energy: -85.712026 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -188.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.105877 (E_RNA) where: Base-Base interactions energy: -97.224 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.391 local terms energy: -90.490586 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -11.611 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -153.132723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.132723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.132723 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -61.457 Base-Backbone interact. energy: -0.084 local terms energy: -90.743730 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -12.783 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -160.576059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.576059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.576059 (E_RNA) where: Base-Base interactions energy: -69.816 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.215 local terms energy: -90.545042 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -140.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.335306 (E_RNA) where: Base-Base interactions energy: -67.633 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.162 local terms energy: -72.540368 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: 2.960 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: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -118.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.734511 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -49.447 Base-Backbone interact. energy: -1.791 local terms energy: -67.391202 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -351.275438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.275438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275438 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -118.958 Base-Backbone interact. energy: 0.434 local terms energy: -123.909733 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -32.977 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -342.777959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.777959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.777959 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.624 local terms energy: -124.599506 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.006 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -291.183715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.183715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183715 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.608 local terms energy: -128.456180 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -293.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.603970 (E_RNA) where: Base-Base interactions energy: -180.554 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.183 local terms energy: -112.867372 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -172.225256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.225256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.225256 (E_RNA) where: Base-Base interactions energy: -75.613 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.717 local terms energy: -95.894950 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -150.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.849968 (E_RNA) where: Base-Base interactions energy: -65.888 where: short stacking energy: -55.778 Base-Backbone interact. energy: -2.790 local terms energy: -82.172142 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -151.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.407691 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -55.319 Base-Backbone interact. energy: -1.208 local terms energy: -90.775435 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -10.127 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -134.929118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.929118 (E_RNA) where: Base-Base interactions energy: -50.985 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.359 local terms energy: -83.585147 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -131.140806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.140806 (E_RNA) where: Base-Base interactions energy: -52.244 where: short stacking energy: -34.397 Base-Backbone interact. energy: -1.137 local terms energy: -77.760528 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -131.347976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.347976 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.563 local terms energy: -80.543509 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -5.392 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -340.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.072855 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -121.878 Base-Backbone interact. energy: 0.326 local terms energy: -127.248751 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -334.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201726 (E_RNA) where: Base-Base interactions energy: -212.692 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.146 local terms energy: -121.364178 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -267.478242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478242 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.796 local terms energy: -117.956104 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -301.222523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.222523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222523 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -108.762 Base-Backbone interact. energy: -0.492 local terms energy: -111.044699 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -26.513 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -172.508590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.508590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.508590 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.321 local terms energy: -94.856788 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -196.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.262210 (E_RNA) where: Base-Base interactions energy: -112.802 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.533 local terms energy: -82.927433 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -154.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.671173 (E_RNA) where: Base-Base interactions energy: -77.383 where: short stacking energy: -45.916 Base-Backbone interact. energy: 0.126 local terms energy: -77.413421 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -180.529798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.529798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.529798 (E_RNA) where: Base-Base interactions energy: -86.391 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.785 local terms energy: -93.354030 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -119.338373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.338373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.338373 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.556 local terms energy: -76.238081 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.726197 (E_RNA) where: Base-Base interactions energy: -37.591 where: short stacking energy: -37.508 Base-Backbone interact. energy: 0.095 local terms energy: -86.230138 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -355.997862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.997862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.997862 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -109.468 Base-Backbone interact. energy: -1.601 local terms energy: -115.586758 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -315.146602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.146602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.146602 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -97.227 Base-Backbone interact. energy: -0.303 local terms energy: -125.422977 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -294.278270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.278270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.278270 (E_RNA) where: Base-Base interactions energy: -172.676 where: short stacking energy: -105.728 Base-Backbone interact. energy: 0.813 local terms energy: -122.415907 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -270.223082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.223082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.223082 (E_RNA) where: Base-Base interactions energy: -163.288 where: short stacking energy: -101.723 Base-Backbone interact. energy: -0.281 local terms energy: -106.654591 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.058 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -231.643722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.643722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.643722 (E_RNA) where: Base-Base interactions energy: -122.524 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.909 local terms energy: -108.210362 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -161.448335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.448335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.448335 (E_RNA) where: Base-Base interactions energy: -60.562 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.071 local terms energy: -100.816081 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -156.087382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.087382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.087382 (E_RNA) where: Base-Base interactions energy: -82.843 where: short stacking energy: -54.740 Base-Backbone interact. energy: -0.823 local terms energy: -72.420689 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -152.470825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.470825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.470825 (E_RNA) where: Base-Base interactions energy: -53.920 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.179 local terms energy: -98.372309 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.801402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.801402 (E_RNA) where: Base-Base interactions energy: -44.534 where: short stacking energy: -44.229 Base-Backbone interact. energy: 0.341 local terms energy: -82.608470 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -138.723404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.723404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.723404 (E_RNA) where: Base-Base interactions energy: -65.498 where: short stacking energy: -42.558 Base-Backbone interact. energy: -0.447 local terms energy: -72.778407 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -0.700 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -361.780478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.780478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.780478 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.274 local terms energy: -123.706139 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -305.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.213843 (E_RNA) where: Base-Base interactions energy: -198.512 where: short stacking energy: -101.881 Base-Backbone interact. energy: -2.767 local terms energy: -103.935175 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -321.099224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.099224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.099224 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -105.693 Base-Backbone interact. energy: 0.603 local terms energy: -119.349397 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -247.590167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.590167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.590167 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -75.470 Base-Backbone interact. energy: -1.248 local terms energy: -97.036704 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -284.240655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.240655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.240655 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.619 local terms energy: -100.593857 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -198.942936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942936 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.367 local terms energy: -89.124932 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -8.568 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -135.099288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.099288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.099288 (E_RNA) where: Base-Base interactions energy: -54.413 where: short stacking energy: -54.413 Base-Backbone interact. energy: -0.037 local terms energy: -80.649732 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -140.844938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.844938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.844938 (E_RNA) where: Base-Base interactions energy: -57.148 where: short stacking energy: -56.465 Base-Backbone interact. energy: 0.196 local terms energy: -83.893490 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -130.008045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.008045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.008045 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -35.073 Base-Backbone interact. energy: 1.130 local terms energy: -89.008038 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -118.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.001431 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -47.336 Base-Backbone interact. energy: -1.375 local terms energy: -68.929022 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -361.364851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.364851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.364851 (E_RNA) where: Base-Base interactions energy: -236.703 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.326 local terms energy: -124.336002 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -317.318803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.318803 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.065 local terms energy: -123.395984 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -27.844 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: 22 Temperature: 1.000000 Total energy: -326.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855072 (E_RNA) where: Base-Base interactions energy: -204.016 where: short stacking energy: -97.984 Base-Backbone interact. energy: 0.698 local terms energy: -123.537487 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -29.013 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -276.448997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.448997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.448997 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -85.945 Base-Backbone interact. energy: -1.958 local terms energy: -102.599089 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -236.551666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.551666 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.170 local terms energy: -99.168637 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -257.315609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.315609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.315609 (E_RNA) where: Base-Base interactions energy: -150.769 where: short stacking energy: -77.942 Base-Backbone interact. energy: 1.834 local terms energy: -108.380579 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.359 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -158.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.302798 (E_RNA) where: Base-Base interactions energy: -73.132 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.155 local terms energy: -85.015369 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: 1.237 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: 22 Temperature: 1.250000 Total energy: -149.769483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.769483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.769483 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.733 local terms energy: -83.274911 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -130.275470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.275470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.275470 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.304 local terms energy: -68.727158 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -120.974555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974555 (E_RNA) where: Base-Base interactions energy: -51.948 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.970 local terms energy: -68.056360 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -367.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.320989 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.186 local terms energy: -128.315351 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -30.194 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -340.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.463818 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.844 local terms energy: -116.345815 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -26.964 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: 23 Temperature: 1.000000 Total energy: -296.127784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.127784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.127784 (E_RNA) where: Base-Base interactions energy: -184.180 where: short stacking energy: -98.463 Base-Backbone interact. energy: 0.572 local terms energy: -112.519263 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -28.467 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -294.814382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.814382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814382 (E_RNA) where: Base-Base interactions energy: -188.395 where: short stacking energy: -90.998 Base-Backbone interact. energy: -1.363 local terms energy: -105.056342 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -227.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987999 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.236 local terms energy: -93.652465 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -15.564 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -264.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.653302 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -87.620 Base-Backbone interact. energy: 0.223 local terms energy: -98.982166 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -19.821 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -150.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.990894 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -57.562 Base-Backbone interact. energy: -0.956 local terms energy: -91.351524 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -18.523 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -145.845653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.845653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.845653 (E_RNA) where: Base-Base interactions energy: -66.690 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.382 local terms energy: -78.773163 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -140.248359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.248359 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.294 local terms energy: -89.579658 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -122.602648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.602648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.602648 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.182 local terms energy: -74.542793 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -359.752353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.752353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.752353 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -113.819 Base-Backbone interact. energy: -1.092 local terms energy: -116.270033 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -26.453 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -327.480472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.480472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.480472 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.168 local terms energy: -110.434036 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -308.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.576369 (E_RNA) where: Base-Base interactions energy: -188.029 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.326 local terms energy: -120.222276 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -283.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.664686 (E_RNA) where: Base-Base interactions energy: -169.314 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.271 local terms energy: -114.079481 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -257.797606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.797606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.797606 (E_RNA) where: Base-Base interactions energy: -152.027 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.146 local terms energy: -105.624375 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -17.706 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -223.265896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265896 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -72.540 Base-Backbone interact. energy: 2.935 local terms energy: -101.994159 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -167.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.154863 (E_RNA) where: Base-Base interactions energy: -59.038 where: short stacking energy: -56.078 Base-Backbone interact. energy: -1.364 local terms energy: -106.753497 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -157.398324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.398324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.398324 (E_RNA) where: Base-Base interactions energy: -79.802 where: short stacking energy: -52.022 Base-Backbone interact. energy: -0.592 local terms energy: -77.004753 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -138.377276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.377276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.377276 (E_RNA) where: Base-Base interactions energy: -51.378 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.623 local terms energy: -86.376806 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -139.387684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.387684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.387684 (E_RNA) where: Base-Base interactions energy: -77.220 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.366 local terms energy: -61.801144 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -369.532504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.532504 (E_RNA) where: Base-Base interactions energy: -247.532 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.319 local terms energy: -121.682413 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -27.326 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: 25 Temperature: 0.950000 Total energy: -343.144721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144721 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -100.913 Base-Backbone interact. energy: 0.928 local terms energy: -125.082643 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -320.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.326239 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.649 local terms energy: -120.952000 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -322.169362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.169362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169362 (E_RNA) where: Base-Base interactions energy: -193.787 where: short stacking energy: -90.433 Base-Backbone interact. energy: -1.689 local terms energy: -126.693669 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -274.204467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.204467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.204467 (E_RNA) where: Base-Base interactions energy: -160.851 where: short stacking energy: -92.495 Base-Backbone interact. energy: -0.479 local terms energy: -112.873799 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -20.767 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -175.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.162676 (E_RNA) where: Base-Base interactions energy: -88.644 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.129 local terms energy: -86.389835 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -140.059280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.059280 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -52.008 Base-Backbone interact. energy: 1.227 local terms energy: -85.579694 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -7.145 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -160.559329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.559329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.559329 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.826 local terms energy: -90.784872 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -133.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.065360 (E_RNA) where: Base-Base interactions energy: -55.085 where: short stacking energy: -40.985 Base-Backbone interact. energy: 0.803 local terms energy: -78.783369 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -141.999917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.999917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.999917 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.944 local terms energy: -75.616360 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -378.364961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.364961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364961 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -117.565 Base-Backbone interact. energy: -1.156 local terms energy: -116.246644 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -349.191476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.191476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.191476 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.303 local terms energy: -121.425174 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -330.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464164 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -99.764 Base-Backbone interact. energy: -1.514 local terms energy: -107.471544 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -287.358579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.358579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.358579 (E_RNA) where: Base-Base interactions energy: -179.227 where: short stacking energy: -88.124 Base-Backbone interact. energy: -0.833 local terms energy: -107.298756 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -281.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811541 (E_RNA) where: Base-Base interactions energy: -174.041 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.060 local terms energy: -107.710367 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -28.358 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -172.686217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.686217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.686217 (E_RNA) where: Base-Base interactions energy: -81.587 where: short stacking energy: -60.101 Base-Backbone interact. energy: 3.614 local terms energy: -94.712936 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -12.129 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: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -152.382013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.382013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.382013 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.198 local terms energy: -83.181010 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.120 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: 26 Temperature: 1.250000 Total energy: -142.617839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.617839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.617839 (E_RNA) where: Base-Base interactions energy: -67.177 where: short stacking energy: -59.046 Base-Backbone interact. energy: 0.647 local terms energy: -76.087605 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -128.182979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.182979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.182979 (E_RNA) where: Base-Base interactions energy: -52.922 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.187 local terms energy: -75.073644 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -114.702034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.702034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.702034 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.380 local terms energy: -65.518332 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -356.470168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.470168 (E_RNA) where: Base-Base interactions energy: -232.419 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.242 local terms energy: -123.808906 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -30.975 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -346.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.291309 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -97.255 Base-Backbone interact. energy: -1.398 local terms energy: -117.844341 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -326.249242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.249242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.249242 (E_RNA) where: Base-Base interactions energy: -213.637 where: short stacking energy: -100.063 Base-Backbone interact. energy: 0.708 local terms energy: -113.320077 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -285.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.324722 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.742 local terms energy: -108.424043 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -20.123 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: 27 Temperature: 1.100000 Total energy: -258.910190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.910190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.910190 (E_RNA) where: Base-Base interactions energy: -152.316 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.481 local terms energy: -106.113688 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -18.557 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -155.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877456 (E_RNA) where: Base-Base interactions energy: -64.512 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.388 local terms energy: -90.976618 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -146.600539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.600539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.600539 (E_RNA) where: Base-Base interactions energy: -60.890 where: short stacking energy: -57.802 Base-Backbone interact. energy: -0.934 local terms energy: -84.776371 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -134.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.864911 (E_RNA) where: Base-Base interactions energy: -53.032 where: short stacking energy: -52.118 Base-Backbone interact. energy: 1.075 local terms energy: -82.907892 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -135.964738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.964738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.964738 (E_RNA) where: Base-Base interactions energy: -46.598 where: short stacking energy: -41.375 Base-Backbone interact. energy: 0.640 local terms energy: -90.006819 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -116.943363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943363 (E_RNA) where: Base-Base interactions energy: -53.284 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.434 local terms energy: -63.225813 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -7.289 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -363.072452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072452 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -93.930 Base-Backbone interact. energy: -1.479 local terms energy: -115.454079 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -346.277357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277357 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.410 local terms energy: -121.168371 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.839 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -338.723481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.723481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.723481 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -96.101 Base-Backbone interact. energy: 1.013 local terms energy: -120.736950 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -272.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.730149 (E_RNA) where: Base-Base interactions energy: -165.551 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.213 local terms energy: -106.966707 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -259.394095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.394095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.394095 (E_RNA) where: Base-Base interactions energy: -152.786 where: short stacking energy: -88.103 Base-Backbone interact. energy: -1.147 local terms energy: -105.460470 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -23.855 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -192.590149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.590149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.590149 (E_RNA) where: Base-Base interactions energy: -98.828 where: short stacking energy: -67.181 Base-Backbone interact. energy: -0.342 local terms energy: -93.420206 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.087 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -146.997821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.997821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.997821 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -48.144 Base-Backbone interact. energy: -1.091 local terms energy: -80.313571 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -148.319443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319443 (E_RNA) where: Base-Base interactions energy: -65.927 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.048 local terms energy: -82.344070 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -0.822 tors. eta vs tors. theta energy: -11.756 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -138.594763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.594763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.594763 (E_RNA) where: Base-Base interactions energy: -50.618 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.270 local terms energy: -87.705792 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -132.247966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.247966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.247966 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -39.015 Base-Backbone interact. energy: -1.104 local terms energy: -77.419149 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -379.429107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429107 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.562 local terms energy: -116.007976 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -363.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.194652 (E_RNA) where: Base-Base interactions energy: -233.579 where: short stacking energy: -115.769 Base-Backbone interact. energy: 0.087 local terms energy: -129.702747 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -31.509 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -343.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.108561 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.068 local terms energy: -124.210315 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -286.693299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.693299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.693299 (E_RNA) where: Base-Base interactions energy: -177.020 where: short stacking energy: -91.800 Base-Backbone interact. energy: -0.653 local terms energy: -109.020252 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.479 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -270.279787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279787 (E_RNA) where: Base-Base interactions energy: -168.714 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.355 local terms energy: -101.210731 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -168.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.552134 (E_RNA) where: Base-Base interactions energy: -72.908 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.316 local terms energy: -95.328246 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -15.254 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -136.177922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.177922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.177922 (E_RNA) where: Base-Base interactions energy: -41.441 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.599 local terms energy: -94.137539 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -15.532 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -137.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719541 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -43.331 Base-Backbone interact. energy: 0.524 local terms energy: -74.339068 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -129.397794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.397794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.397794 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.229 local terms energy: -83.616150 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.119603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119603 (E_RNA) where: Base-Base interactions energy: -37.133 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.578 local terms energy: -86.408654 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -364.567574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.567574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.567574 (E_RNA) where: Base-Base interactions energy: -249.923 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.098 local terms energy: -114.545969 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -361.422384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422384 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.619 local terms energy: -126.313432 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -32.812 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: 30 Temperature: 1.000000 Total energy: -341.287900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.287900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.287900 (E_RNA) where: Base-Base interactions energy: -225.525 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.509 local terms energy: -115.254375 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -283.515822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515822 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.419 local terms energy: -113.213139 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -21.951 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -260.298875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298875 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.347 local terms energy: -104.250467 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -161.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.956185 (E_RNA) where: Base-Base interactions energy: -66.555 where: short stacking energy: -60.873 Base-Backbone interact. energy: -0.986 local terms energy: -94.415163 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -143.158354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.158354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.158354 (E_RNA) where: Base-Base interactions energy: -58.255 where: short stacking energy: -44.892 Base-Backbone interact. energy: -0.240 local terms energy: -84.662526 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -1.149 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -140.572407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572407 (E_RNA) where: Base-Base interactions energy: -54.079 where: short stacking energy: -40.636 Base-Backbone interact. energy: 0.976 local terms energy: -87.469613 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -17.615 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: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -137.913715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.913715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.913715 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -55.999 Base-Backbone interact. energy: 1.933 local terms energy: -80.738412 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -2.202 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -117.473041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.473041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.473041 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.192 local terms energy: -73.692122 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -4.396 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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -362.731287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.731287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.731287 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -101.612 Base-Backbone interact. energy: -2.840 local terms energy: -114.465370 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -26.570 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -351.870801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.870801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.870801 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.304 local terms energy: -117.416089 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -364.673457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.673457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.673457 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.039 local terms energy: -125.118804 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -292.832853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.832853 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -94.162 Base-Backbone interact. energy: -1.462 local terms energy: -112.604594 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.954 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -265.967742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.967742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.967742 (E_RNA) where: Base-Base interactions energy: -146.613 where: short stacking energy: -88.383 Base-Backbone interact. energy: 0.093 local terms energy: -119.447855 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -23.051 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: 31 Temperature: 1.150000 Total energy: -154.770276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.770276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.770276 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.895 local terms energy: -82.534697 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.779 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -154.659861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.659861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.659861 (E_RNA) where: Base-Base interactions energy: -66.887 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.111 local terms energy: -87.662125 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -18.903 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -147.473934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.473934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.473934 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -46.438 Base-Backbone interact. energy: 1.009 local terms energy: -83.955387 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -133.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.930635 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.246 local terms energy: -70.591269 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -121.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.771132 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.421 local terms energy: -73.991677 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -375.343991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343991 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -97.460 Base-Backbone interact. energy: -1.332 local terms energy: -126.559082 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -26.526 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -354.294577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.294577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294577 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.720 local terms energy: -130.401197 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -31.180 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -353.782682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782682 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.829 local terms energy: -117.985521 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -280.241748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.241748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.241748 (E_RNA) where: Base-Base interactions energy: -175.148 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.042 local terms energy: -105.052094 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -255.184618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184618 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.327 local terms energy: -109.791031 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -23.250 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -215.346906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346906 (E_RNA) where: Base-Base interactions energy: -122.123 where: short stacking energy: -60.721 Base-Backbone interact. energy: -0.974 local terms energy: -92.249220 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -12.829 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -153.173226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.173226 (E_RNA) where: Base-Base interactions energy: -73.146 where: short stacking energy: -48.202 Base-Backbone interact. energy: -1.025 local terms energy: -79.002238 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.801 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -141.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.547870 (E_RNA) where: Base-Base interactions energy: -49.741 where: short stacking energy: -46.635 Base-Backbone interact. energy: -0.066 local terms energy: -91.740981 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -129.863405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.863405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.863405 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.138 local terms energy: -88.923750 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -129.424843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.424843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.424843 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.102 local terms energy: -83.746616 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -373.818423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.818423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.818423 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -104.825 Base-Backbone interact. energy: -2.268 local terms energy: -119.472546 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -24.838 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -351.044473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.044473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.044473 (E_RNA) where: Base-Base interactions energy: -233.276 where: short stacking energy: -101.867 Base-Backbone interact. energy: 0.831 local terms energy: -118.598844 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -30.094 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -354.075415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.075415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075415 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -92.270 Base-Backbone interact. energy: -0.913 local terms energy: -120.299062 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -29.153 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: 33 Temperature: 1.050000 Total energy: -324.499097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.499097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.499097 (E_RNA) where: Base-Base interactions energy: -209.966 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.572 local terms energy: -113.961520 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -275.781653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.781653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.781653 (E_RNA) where: Base-Base interactions energy: -166.616 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.362 local terms energy: -108.803627 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -226.556344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.556344 (E_RNA) where: Base-Base interactions energy: -125.557 where: short stacking energy: -79.883 Base-Backbone interact. energy: 0.147 local terms energy: -101.146288 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -184.025562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.025562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025562 (E_RNA) where: Base-Base interactions energy: -92.532 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.216 local terms energy: -91.277934 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -10.521 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -131.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.277537 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -52.724 Base-Backbone interact. energy: -0.319 local terms energy: -78.234326 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -129.700132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.700132 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -49.064 Base-Backbone interact. energy: 0.757 local terms energy: -81.393361 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -5.993 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -117.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.091585 (E_RNA) where: Base-Base interactions energy: -33.480 where: short stacking energy: -25.044 Base-Backbone interact. energy: 0.211 local terms energy: -83.822961 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -365.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.091886 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -98.277 Base-Backbone interact. energy: -1.318 local terms energy: -113.979878 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -21.783 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -352.401739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401739 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -110.089 Base-Backbone interact. energy: 1.019 local terms energy: -111.815731 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -28.771 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: 34 Temperature: 1.000000 Total energy: -355.210348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.210348 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.997 local terms energy: -115.707224 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -29.379 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -331.150596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.150596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.150596 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.619 local terms energy: -113.445390 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -14.492 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -273.559198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.559198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.559198 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -89.981 Base-Backbone interact. energy: -1.801 local terms energy: -103.631471 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -244.876104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.876104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.876104 (E_RNA) where: Base-Base interactions energy: -136.847 where: short stacking energy: -62.418 Base-Backbone interact. energy: -0.014 local terms energy: -108.015043 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -152.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.070803 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -51.753 Base-Backbone interact. energy: 1.364 local terms energy: -92.746751 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -145.891683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.891683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.891683 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -65.579 Base-Backbone interact. energy: 0.123 local terms energy: -78.933808 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -0.204 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -132.975262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.975262 (E_RNA) where: Base-Base interactions energy: -56.245 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.725 local terms energy: -76.005001 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -129.341961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.341961 (E_RNA) where: Base-Base interactions energy: -62.672 where: short stacking energy: -49.059 Base-Backbone interact. energy: 0.399 local terms energy: -67.069579 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -368.076093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076093 (E_RNA) where: Base-Base interactions energy: -248.134 where: short stacking energy: -105.954 Base-Backbone interact. energy: -1.845 local terms energy: -118.096949 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -371.166028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.166028 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.024 local terms energy: -137.461373 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -335.054638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.054638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.054638 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.572 local terms energy: -111.636005 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -286.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.382132 (E_RNA) where: Base-Base interactions energy: -173.814 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.230 local terms energy: -112.337594 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -315.731248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.731248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.731248 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.032 local terms energy: -112.960887 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -264.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.753940 (E_RNA) where: Base-Base interactions energy: -155.928 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.242 local terms energy: -108.584572 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -175.824750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.824750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.824750 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.686 local terms energy: -83.978920 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -136.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.185571 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -40.215 Base-Backbone interact. energy: -0.030 local terms energy: -94.140560 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -130.958370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.958370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.958370 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.414 local terms energy: -73.251399 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -123.282547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.282547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.282547 (E_RNA) where: Base-Base interactions energy: -50.286 where: short stacking energy: -49.925 Base-Backbone interact. energy: -0.154 local terms energy: -72.842544 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -387.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667736 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.567 local terms energy: -120.994192 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -14.493 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -346.340127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340127 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -114.914 Base-Backbone interact. energy: -1.238 local terms energy: -114.532609 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -299.977931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.977931 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.118 local terms energy: -108.450596 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -307.830343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.830343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.830343 (E_RNA) where: Base-Base interactions energy: -196.910 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.622 local terms energy: -110.297972 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -26.583 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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -317.811040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.811040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.811040 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -88.880 Base-Backbone interact. energy: 0.041 local terms energy: -114.568113 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -291.724330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.724330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.724330 (E_RNA) where: Base-Base interactions energy: -182.692 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.113 local terms energy: -108.919803 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -155.393452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.393452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.393452 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.401 local terms energy: -93.560389 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -126.686700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.686700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.686700 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -45.260 Base-Backbone interact. energy: -1.010 local terms energy: -78.273518 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -17.451 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -132.109112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.109112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.109112 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -44.091 Base-Backbone interact. energy: -0.414 local terms energy: -86.726641 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -16.137 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -127.153241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.153241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.153241 (E_RNA) where: Base-Base interactions energy: -56.985 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.152 local terms energy: -70.016131 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -393.348151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.348151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.348151 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.621 local terms energy: -135.222602 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -338.768514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.768514 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -97.340 Base-Backbone interact. energy: -2.055 local terms energy: -108.163988 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -307.935023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.935023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.935023 (E_RNA) where: Base-Base interactions energy: -180.717 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.113 local terms energy: -127.104363 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -278.391574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.391574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.391574 (E_RNA) where: Base-Base interactions energy: -176.235 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.871 local terms energy: -101.285856 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -338.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573738 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -109.624 Base-Backbone interact. energy: -0.604 local terms energy: -114.766983 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -28.813 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -279.160696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.160696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.160696 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.358 local terms energy: -107.821566 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -146.337331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.337331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.337331 (E_RNA) where: Base-Base interactions energy: -59.113 where: short stacking energy: -51.834 Base-Backbone interact. energy: -0.353 local terms energy: -86.871472 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -135.335934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.335934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.335934 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -44.698 Base-Backbone interact. energy: -0.118 local terms energy: -84.177174 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -9.172 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -137.146443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.146443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.146443 (E_RNA) where: Base-Base interactions energy: -53.631 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.439 local terms energy: -83.076561 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -141.081874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.081874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.081874 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.448 local terms energy: -72.983859 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -3.321 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -380.900988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.900988 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.558 local terms energy: -133.711063 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -345.569835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.569835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.569835 (E_RNA) where: Base-Base interactions energy: -232.200 where: short stacking energy: -105.769 Base-Backbone interact. energy: -3.632 local terms energy: -109.737694 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -293.470889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.470889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470889 (E_RNA) where: Base-Base interactions energy: -182.461 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.752 local terms energy: -110.258117 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -292.342207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.342207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.342207 (E_RNA) where: Base-Base interactions energy: -172.353 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.371 local terms energy: -119.618398 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -350.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113492 (E_RNA) where: Base-Base interactions energy: -238.254 where: short stacking energy: -114.165 Base-Backbone interact. energy: -1.337 local terms energy: -110.522051 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -259.333317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.333317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.333317 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.282 local terms energy: -87.607516 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -17.996 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -155.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.505758 (E_RNA) where: Base-Base interactions energy: -66.450 where: short stacking energy: -56.927 Base-Backbone interact. energy: 0.371 local terms energy: -89.426290 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -144.315752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.315752 (E_RNA) where: Base-Base interactions energy: -59.729 where: short stacking energy: -56.912 Base-Backbone interact. energy: -0.446 local terms energy: -84.140012 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -126.662015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.662015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.662015 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -38.132 Base-Backbone interact. energy: 0.144 local terms energy: -85.660386 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -0.984 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -130.644713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.644713 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -49.932 Base-Backbone interact. energy: -1.265 local terms energy: -74.799438 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -373.877111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.877111 (E_RNA) where: Base-Base interactions energy: -242.401 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.745 local terms energy: -130.731856 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -361.073541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.073541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.073541 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.869 local terms energy: -114.413856 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -294.739821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739821 (E_RNA) where: Base-Base interactions energy: -186.299 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.244 local terms energy: -108.196306 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -29.509 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -339.278335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.278335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.278335 (E_RNA) where: Base-Base interactions energy: -228.948 where: short stacking energy: -104.152 Base-Backbone interact. energy: 0.038 local terms energy: -110.368303 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -273.964245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964245 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.431 local terms energy: -114.251069 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -277.776719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.776719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.776719 (E_RNA) where: Base-Base interactions energy: -174.249 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.687 local terms energy: -102.840952 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -28.719 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -147.736140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.736140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.736140 (E_RNA) where: Base-Base interactions energy: -57.224 where: short stacking energy: -52.751 Base-Backbone interact. energy: -0.471 local terms energy: -90.040608 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -133.624548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.624548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.624548 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -43.147 Base-Backbone interact. energy: 0.833 local terms energy: -91.311470 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -158.242442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.242442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.242442 (E_RNA) where: Base-Base interactions energy: -63.507 where: short stacking energy: -56.711 Base-Backbone interact. energy: -0.914 local terms energy: -93.821896 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -117.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815062 (E_RNA) where: Base-Base interactions energy: -60.809 where: short stacking energy: -41.094 Base-Backbone interact. energy: 0.398 local terms energy: -57.404366 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -381.346933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.346933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.346933 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -125.936 Base-Backbone interact. energy: -1.202 local terms energy: -128.697691 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -358.859479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859479 (E_RNA) where: Base-Base interactions energy: -230.523 where: short stacking energy: -104.370 Base-Backbone interact. energy: 1.065 local terms energy: -129.401724 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.814 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -356.457397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.457397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.457397 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -114.974 Base-Backbone interact. energy: -1.004 local terms energy: -116.264953 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -300.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670736 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -100.966 Base-Backbone interact. energy: -1.206 local terms energy: -123.722002 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -30.087 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -291.240744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.240744 (E_RNA) where: Base-Base interactions energy: -180.942 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.099 local terms energy: -110.199311 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -25.582 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -260.937867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937867 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.461 local terms energy: -112.853432 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -152.868302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.868302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.868302 (E_RNA) where: Base-Base interactions energy: -68.666 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.756 local terms energy: -83.446195 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -136.741563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.741563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.741563 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -48.998 Base-Backbone interact. energy: 0.997 local terms energy: -87.354343 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -135.105062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.105062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.105062 (E_RNA) where: Base-Base interactions energy: -59.156 where: short stacking energy: -37.578 Base-Backbone interact. energy: -0.309 local terms energy: -75.640068 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -12.326 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -137.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.681851 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.031 local terms energy: -78.865464 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -369.764274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764274 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.417 local terms energy: -123.200752 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.687 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: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -384.151830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.151830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.151830 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -126.219 Base-Backbone interact. energy: -1.274 local terms energy: -125.085888 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -369.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.960944 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -97.875 Base-Backbone interact. energy: -1.723 local terms energy: -118.084011 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -23.360 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: 41 Temperature: 1.050000 Total energy: -299.539890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.539890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539890 (E_RNA) where: Base-Base interactions energy: -194.138 where: short stacking energy: -94.238 Base-Backbone interact. energy: -1.720 local terms energy: -103.681974 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -24.183 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -273.977541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.977541 (E_RNA) where: Base-Base interactions energy: -165.623 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.415 local terms energy: -107.939459 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -20.339 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: 41 Temperature: 1.150000 Total energy: -270.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975498 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.193 local terms energy: -108.467317 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -184.160783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160783 (E_RNA) where: Base-Base interactions energy: -93.326 where: short stacking energy: -73.907 Base-Backbone interact. energy: 1.984 local terms energy: -92.819206 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -139.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.038027 (E_RNA) where: Base-Base interactions energy: -54.086 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.399 local terms energy: -84.553015 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -125.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700795 (E_RNA) where: Base-Base interactions energy: -45.253 where: short stacking energy: -36.025 Base-Backbone interact. energy: -0.734 local terms energy: -79.713849 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -132.594026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.594026 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.241 local terms energy: -77.714622 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -389.034145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.034145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034145 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.906 local terms energy: -137.033005 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -353.934759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934759 (E_RNA) where: Base-Base interactions energy: -223.046 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.232 local terms energy: -130.656935 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -37.570 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -344.692070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692070 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -101.163 Base-Backbone interact. energy: 1.587 local terms energy: -117.256882 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -293.366720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.366720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.366720 (E_RNA) where: Base-Base interactions energy: -188.689 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.251 local terms energy: -104.427163 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -18.960 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: 42 Temperature: 1.100000 Total energy: -275.837447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.837447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.837447 (E_RNA) where: Base-Base interactions energy: -161.991 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.408 local terms energy: -113.437996 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -265.177632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.177632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.177632 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -100.107 Base-Backbone interact. energy: 0.354 local terms energy: -100.346103 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -150.272394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.272394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.272394 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.343 local terms energy: -88.221519 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -138.853678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.853678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.853678 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -46.781 Base-Backbone interact. energy: -0.714 local terms energy: -88.941726 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -127.675698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.675698 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.163 local terms energy: -75.696551 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -113.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.577139 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.809 local terms energy: -74.358753 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -1.694 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -385.306692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.306692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.306692 (E_RNA) where: Base-Base interactions energy: -250.175 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.977 local terms energy: -134.154658 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -358.360127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.360127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.360127 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -104.648 Base-Backbone interact. energy: -1.056 local terms energy: -115.077548 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -21.535 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -361.735088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.735088 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -122.893 Base-Backbone interact. energy: -2.493 local terms energy: -122.731558 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -271.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.984939 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.143 local terms energy: -113.644303 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -21.004 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: 43 Temperature: 1.100000 Total energy: -283.315322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.315322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.315322 (E_RNA) where: Base-Base interactions energy: -178.102 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.892 local terms energy: -104.321241 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -257.650396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650396 (E_RNA) where: Base-Base interactions energy: -148.108 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.396 local terms energy: -109.146205 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -160.788785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.788785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.788785 (E_RNA) where: Base-Base interactions energy: -76.875 where: short stacking energy: -57.000 Base-Backbone interact. energy: 0.011 local terms energy: -83.924777 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.155 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -149.737391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.737391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737391 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.380 local terms energy: -82.594806 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -7.804 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -135.453587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.453587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.453587 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.293 local terms energy: -89.942208 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -149.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.630617 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -57.207 Base-Backbone interact. energy: -0.232 local terms energy: -84.308552 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -369.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.578718 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -100.376 Base-Backbone interact. energy: -1.209 local terms energy: -105.660740 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -389.429387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.429387 (E_RNA) where: Base-Base interactions energy: -257.716 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.035 local terms energy: -131.678725 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -367.710107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.710107 (E_RNA) where: Base-Base interactions energy: -240.941 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.625 local terms energy: -125.143740 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -31.197 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -286.438030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.438030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438030 (E_RNA) where: Base-Base interactions energy: -177.914 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.198 local terms energy: -108.325855 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -27.109 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -284.078170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.078170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.078170 (E_RNA) where: Base-Base interactions energy: -172.272 where: short stacking energy: -88.079 Base-Backbone interact. energy: -0.311 local terms energy: -111.495403 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.912 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -254.586346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.586346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.586346 (E_RNA) where: Base-Base interactions energy: -145.267 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.210 local terms energy: -109.109561 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -22.078 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -205.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.534244 (E_RNA) where: Base-Base interactions energy: -114.055 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.419 local terms energy: -91.059928 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -7.456 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -138.106713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.106713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.106713 (E_RNA) where: Base-Base interactions energy: -47.629 where: short stacking energy: -34.860 Base-Backbone interact. energy: 1.440 local terms energy: -91.918532 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -120.464241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.464241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.464241 (E_RNA) where: Base-Base interactions energy: -29.424 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.640 local terms energy: -90.399761 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -116.062755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.062755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.062755 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.723 local terms energy: -68.637201 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -368.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.488169 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.567 local terms energy: -120.191475 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -383.047369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047369 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.844 local terms energy: -128.505814 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -361.925239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.925239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.925239 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -123.299 Base-Backbone interact. energy: -1.330 local terms energy: -125.694730 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -287.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.415210 (E_RNA) where: Base-Base interactions energy: -183.129 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.260 local terms energy: -104.026457 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -22.966 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -286.452802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.452802 (E_RNA) where: Base-Base interactions energy: -176.684 where: short stacking energy: -105.565 Base-Backbone interact. energy: 0.347 local terms energy: -110.115646 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -248.125382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.125382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.125382 (E_RNA) where: Base-Base interactions energy: -133.473 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.690 local terms energy: -113.962289 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -217.505187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.505187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505187 (E_RNA) where: Base-Base interactions energy: -133.254 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.338 local terms energy: -83.913847 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -121.332279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332279 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.314 local terms energy: -72.330948 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -141.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355493 (E_RNA) where: Base-Base interactions energy: -55.081 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.113 local terms energy: -86.161408 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -123.124756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124756 (E_RNA) where: Base-Base interactions energy: -56.022 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.346 local terms energy: -66.756608 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -395.509094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.509094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.509094 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.293 local terms energy: -129.659396 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -31.726 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -365.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459804 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -104.589 Base-Backbone interact. energy: -1.897 local terms energy: -118.570049 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -359.002325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.002325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.002325 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -112.505 Base-Backbone interact. energy: -1.089 local terms energy: -134.032855 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -299.788498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.788498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.788498 (E_RNA) where: Base-Base interactions energy: -180.001 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.130 local terms energy: -119.657710 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -22.755 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: 46 Temperature: 1.100000 Total energy: -275.221446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221446 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -94.019 Base-Backbone interact. energy: -1.160 local terms energy: -116.795633 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -29.060 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -239.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207072 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.161 local terms energy: -102.238995 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -211.086330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.086330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.086330 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -62.570 Base-Backbone interact. energy: 0.249 local terms energy: -93.034931 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -6.660 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -136.002802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.002802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.002802 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -33.924 Base-Backbone interact. energy: -0.438 local terms energy: -95.753644 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -132.652796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.652796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.652796 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -45.090 Base-Backbone interact. energy: 0.265 local terms energy: -79.638926 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -11.838 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -127.931686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.931686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.931686 (E_RNA) where: Base-Base interactions energy: -53.266 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.690 local terms energy: -73.975234 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -15.864 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -389.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343269 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -126.482 Base-Backbone interact. energy: 0.267 local terms energy: -122.287906 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -364.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519330 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -122.149 Base-Backbone interact. energy: -0.578 local terms energy: -134.204013 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -355.188155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.188155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188155 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -109.367 Base-Backbone interact. energy: 2.441 local terms energy: -113.959643 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.549 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -273.620321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.620321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620321 (E_RNA) where: Base-Base interactions energy: -160.390 where: short stacking energy: -77.252 Base-Backbone interact. energy: -0.723 local terms energy: -112.506920 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -266.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280604 (E_RNA) where: Base-Base interactions energy: -162.151 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.072 local terms energy: -104.057277 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -225.704630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.704630 (E_RNA) where: Base-Base interactions energy: -127.734 where: short stacking energy: -72.882 Base-Backbone interact. energy: 0.461 local terms energy: -98.432043 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -10.040 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -242.620422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620422 (E_RNA) where: Base-Base interactions energy: -146.218 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.302 local terms energy: -96.100862 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -132.371358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.371358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.371358 (E_RNA) where: Base-Base interactions energy: -42.177 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.386 local terms energy: -89.808912 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -123.953604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.953604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.953604 (E_RNA) where: Base-Base interactions energy: -57.138 where: short stacking energy: -51.541 Base-Backbone interact. energy: -1.074 local terms energy: -65.741445 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -131.583163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.583163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.583163 (E_RNA) where: Base-Base interactions energy: -69.678 where: short stacking energy: -29.708 Base-Backbone interact. energy: 1.752 local terms energy: -63.656562 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.271 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -370.368725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.368725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.368725 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.759 local terms energy: -124.860623 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -374.987129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987129 (E_RNA) where: Base-Base interactions energy: -247.496 where: short stacking energy: -120.571 Base-Backbone interact. energy: -1.988 local terms energy: -125.503043 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -366.573743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.573743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.573743 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -105.287 Base-Backbone interact. energy: -0.677 local terms energy: -114.985827 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -289.606450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.606450 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.077 local terms energy: -104.264077 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -9.868 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -282.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.998293 (E_RNA) where: Base-Base interactions energy: -174.077 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.165 local terms energy: -108.756227 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.178 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -214.315853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.315853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.315853 (E_RNA) where: Base-Base interactions energy: -130.804 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.179 local terms energy: -83.332839 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -225.740711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.740711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.740711 (E_RNA) where: Base-Base interactions energy: -141.290 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.425 local terms energy: -84.025457 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -13.884 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -152.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.064447 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -53.425 Base-Backbone interact. energy: -0.305 local terms energy: -73.634078 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -143.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.635574 (E_RNA) where: Base-Base interactions energy: -62.758 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.924 local terms energy: -79.953517 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -119.518788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.518788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.518788 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.515 local terms energy: -77.325388 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -6.656 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -374.719736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719736 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -118.805 Base-Backbone interact. energy: -1.328 local terms energy: -133.377124 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -389.628703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628703 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.208 local terms energy: -133.059904 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -371.095026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.095026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.095026 (E_RNA) where: Base-Base interactions energy: -250.586 where: short stacking energy: -116.556 Base-Backbone interact. energy: -1.514 local terms energy: -118.995282 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -290.402824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.402824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.402824 (E_RNA) where: Base-Base interactions energy: -181.615 where: short stacking energy: -102.880 Base-Backbone interact. energy: -1.335 local terms energy: -107.452556 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -264.676319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.676319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.676319 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.097 local terms energy: -113.825861 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -274.110779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.110779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.110779 (E_RNA) where: Base-Base interactions energy: -184.503 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.371 local terms energy: -89.237012 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -202.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255788 (E_RNA) where: Base-Base interactions energy: -106.339 where: short stacking energy: -66.080 Base-Backbone interact. energy: 0.601 local terms energy: -96.518381 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -10.549 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -143.721318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.721318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.721318 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -57.634 Base-Backbone interact. energy: 1.286 local terms energy: -81.614941 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -123.863399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.863399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.863399 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -45.713 Base-Backbone interact. energy: 1.777 local terms energy: -79.927584 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -125.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.305043 (E_RNA) where: Base-Base interactions energy: -45.857 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.414 local terms energy: -79.034029 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -384.772061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772061 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -117.387 Base-Backbone interact. energy: -1.355 local terms energy: -123.941664 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -364.992760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.992760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.992760 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.873 local terms energy: -115.174025 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -35.161 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -358.862187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.862187 (E_RNA) where: Base-Base interactions energy: -249.026 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.429 local terms energy: -108.407478 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -303.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.289353 (E_RNA) where: Base-Base interactions energy: -176.606 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.171 local terms energy: -126.512862 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -264.247497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.247497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.247497 (E_RNA) where: Base-Base interactions energy: -152.806 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.310 local terms energy: -111.131416 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -290.441143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.441143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.441143 (E_RNA) where: Base-Base interactions energy: -186.895 where: short stacking energy: -88.606 Base-Backbone interact. energy: -2.648 local terms energy: -100.897969 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -215.488015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.488015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.488015 (E_RNA) where: Base-Base interactions energy: -127.202 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.784 local terms energy: -87.501693 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -8.057 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -132.591850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.591850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.591850 (E_RNA) where: Base-Base interactions energy: -43.264 where: short stacking energy: -40.364 Base-Backbone interact. energy: -0.339 local terms energy: -88.988687 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -124.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.086839 (E_RNA) where: Base-Base interactions energy: -54.391 where: short stacking energy: -39.204 Base-Backbone interact. energy: -0.655 local terms energy: -69.041189 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: 2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -120.480773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.480773 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.253 local terms energy: -79.370903 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -1.924 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -382.495622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.495622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495622 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.358 local terms energy: -121.682395 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -364.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239464 (E_RNA) where: Base-Base interactions energy: -244.740 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.628 local terms energy: -118.871653 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -24.728 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -348.809509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.809509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.809509 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -121.393 Base-Backbone interact. energy: 1.162 local terms energy: -120.840141 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -290.051297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.051297 (E_RNA) where: Base-Base interactions energy: -175.338 where: short stacking energy: -100.803 Base-Backbone interact. energy: -1.463 local terms energy: -113.250131 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -18.863 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -268.291747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.291747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.291747 (E_RNA) where: Base-Base interactions energy: -162.477 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.327 local terms energy: -105.488119 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -15.612 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -301.449454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.449454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449454 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -95.485 Base-Backbone interact. energy: -1.400 local terms energy: -104.463320 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -196.241802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.241802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.241802 (E_RNA) where: Base-Base interactions energy: -106.978 where: short stacking energy: -58.291 Base-Backbone interact. energy: 0.048 local terms energy: -89.312014 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -10.912 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -129.235473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.235473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.235473 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.211 local terms energy: -80.293269 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -127.071435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.071435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.071435 (E_RNA) where: Base-Base interactions energy: -49.698 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.973 local terms energy: -76.399672 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -121.294509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.294509 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.376 local terms energy: -74.716811 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -21.226 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -389.066711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.066711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.066711 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.013 local terms energy: -130.050558 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -29.258 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -377.969788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969788 (E_RNA) where: Base-Base interactions energy: -265.352 where: short stacking energy: -101.258 Base-Backbone interact. energy: -1.308 local terms energy: -111.309180 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -28.949 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -356.584070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584070 (E_RNA) where: Base-Base interactions energy: -233.461 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.188 local terms energy: -122.935011 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -306.991665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.991665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.991665 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.133 local terms energy: -119.464925 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -285.435379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.435379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.435379 (E_RNA) where: Base-Base interactions energy: -173.612 where: short stacking energy: -91.826 Base-Backbone interact. energy: -0.918 local terms energy: -110.905169 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -244.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.128238 (E_RNA) where: Base-Base interactions energy: -141.626 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.422 local terms energy: -102.081120 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -165.361989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.361989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.361989 (E_RNA) where: Base-Base interactions energy: -84.623 where: short stacking energy: -64.462 Base-Backbone interact. energy: -1.379 local terms energy: -79.360307 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -168.494307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.494307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.494307 (E_RNA) where: Base-Base interactions energy: -76.195 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.786 local terms energy: -91.514040 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -9.438 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -125.138364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.138364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.138364 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -42.843 Base-Backbone interact. energy: 3.834 local terms energy: -83.706766 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -114.787892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.787892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.787892 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -31.569 Base-Backbone interact. energy: 0.615 local terms energy: -70.595307 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -381.222858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.222858 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -118.149 Base-Backbone interact. energy: -0.042 local terms energy: -129.695503 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.528 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -362.710385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.710385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.710385 (E_RNA) where: Base-Base interactions energy: -223.456 where: short stacking energy: -110.098 Base-Backbone interact. energy: -1.056 local terms energy: -138.198185 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -39.290 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -366.184683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.184683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.184683 (E_RNA) where: Base-Base interactions energy: -248.416 where: short stacking energy: -112.750 Base-Backbone interact. energy: -1.314 local terms energy: -116.454708 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -299.900389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.900389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.900389 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -94.206 Base-Backbone interact. energy: 2.319 local terms energy: -114.118682 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -285.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710460 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.292 local terms energy: -105.908863 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -233.847698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.847698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847698 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -80.691 Base-Backbone interact. energy: 0.802 local terms energy: -94.217660 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -14.963 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -152.874952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.874952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.874952 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -45.817 Base-Backbone interact. energy: 1.999 local terms energy: -89.369369 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -21.929 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -138.487374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.487374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487374 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -35.521 Base-Backbone interact. energy: -0.344 local terms energy: -94.228176 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -130.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.717692 (E_RNA) where: Base-Base interactions energy: -51.993 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.493 local terms energy: -78.231751 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -122.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.694828 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -44.613 Base-Backbone interact. energy: -1.327 local terms energy: -55.406362 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -380.496863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.496863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496863 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -121.022 Base-Backbone interact. energy: -1.366 local terms energy: -135.106990 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.840 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -344.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258978 (E_RNA) where: Base-Base interactions energy: -218.928 where: short stacking energy: -98.867 Base-Backbone interact. energy: -1.494 local terms energy: -123.836583 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -25.700 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -348.230744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230744 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -111.683 Base-Backbone interact. energy: 0.298 local terms energy: -112.711924 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.234 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -284.587615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.587615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.587615 (E_RNA) where: Base-Base interactions energy: -181.228 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.726 local terms energy: -102.633880 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -289.307375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.307375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.307375 (E_RNA) where: Base-Base interactions energy: -174.892 where: short stacking energy: -91.526 Base-Backbone interact. energy: 1.003 local terms energy: -115.418442 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -25.964 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -253.121936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.121936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.121936 (E_RNA) where: Base-Base interactions energy: -159.569 where: short stacking energy: -78.914 Base-Backbone interact. energy: 0.717 local terms energy: -94.270022 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -140.049852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049852 (E_RNA) where: Base-Base interactions energy: -59.378 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.511 local terms energy: -80.160754 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -12.665 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -145.540124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.540124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.540124 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -60.574 Base-Backbone interact. energy: 0.692 local terms energy: -71.066531 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -121.689743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.689743 (E_RNA) where: Base-Base interactions energy: -47.895 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.151 local terms energy: -73.643590 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.822279 (E_RNA) where: Base-Base interactions energy: -60.220 where: short stacking energy: -56.933 Base-Backbone interact. energy: 2.482 local terms energy: -84.084134 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -11.634 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -395.600461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.600461 (E_RNA) where: Base-Base interactions energy: -256.527 where: short stacking energy: -122.552 Base-Backbone interact. energy: 0.201 local terms energy: -139.274025 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -365.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472153 (E_RNA) where: Base-Base interactions energy: -244.347 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.803 local terms energy: -120.321872 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -331.315860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315860 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.763 local terms energy: -120.465496 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -31.392 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -312.142332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.142332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.142332 (E_RNA) where: Base-Base interactions energy: -191.851 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.738 local terms energy: -119.553138 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -30.933 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -282.443430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.443430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443430 (E_RNA) where: Base-Base interactions energy: -168.683 where: short stacking energy: -91.569 Base-Backbone interact. energy: -1.125 local terms energy: -112.635149 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -260.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.787826 (E_RNA) where: Base-Base interactions energy: -152.324 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.147 local terms energy: -108.317139 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -17.911 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -159.925951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.925951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.925951 (E_RNA) where: Base-Base interactions energy: -72.876 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.116 local terms energy: -86.933929 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -165.619814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.619814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.619814 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -72.086 Base-Backbone interact. energy: 0.687 local terms energy: -94.501182 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -148.082493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.082493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.082493 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.427 local terms energy: -94.756462 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -118.997364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.997364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997364 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -37.332 Base-Backbone interact. energy: 0.914 local terms energy: -77.816894 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -388.376251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376251 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.011 local terms energy: -125.988666 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -378.178932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.178932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178932 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -107.198 Base-Backbone interact. energy: 2.840 local terms energy: -120.508259 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -30.700 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -351.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647869 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.101 local terms energy: -124.243534 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -36.389 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -302.237716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.237716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237716 (E_RNA) where: Base-Base interactions energy: -181.519 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.630 local terms energy: -120.089507 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -285.585683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585683 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -94.171 Base-Backbone interact. energy: -1.709 local terms energy: -117.048914 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -26.098 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -255.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928718 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -87.851 Base-Backbone interact. energy: -0.523 local terms energy: -94.073703 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -161.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.669392 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.096 local terms energy: -101.336604 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -135.569198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.569198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.569198 (E_RNA) where: Base-Base interactions energy: -51.670 where: short stacking energy: -40.506 Base-Backbone interact. energy: 1.547 local terms energy: -85.446534 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -115.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.348752 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -36.989 Base-Backbone interact. energy: 0.226 local terms energy: -74.930899 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -122.737719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.737719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.737719 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.460 local terms energy: -81.416358 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 3.948 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -381.073799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.073799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.073799 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -116.095 Base-Backbone interact. energy: -1.046 local terms energy: -120.727965 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -33.260 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -373.735166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.735166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.735166 (E_RNA) where: Base-Base interactions energy: -238.233 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.260 local terms energy: -135.242322 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.443 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -361.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774870 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -103.421 Base-Backbone interact. energy: -0.755 local terms energy: -125.420330 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -30.354 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -309.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.333479 (E_RNA) where: Base-Base interactions energy: -198.782 where: short stacking energy: -98.821 Base-Backbone interact. energy: 0.768 local terms energy: -111.319648 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -22.307 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -279.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.058006 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.265 local terms energy: -109.782830 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.896 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -252.773172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.773172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.773172 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.076 local terms energy: -102.956883 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -159.621914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.621914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.621914 (E_RNA) where: Base-Base interactions energy: -71.015 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.179 local terms energy: -88.428168 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -143.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.037967 (E_RNA) where: Base-Base interactions energy: -51.090 where: short stacking energy: -45.204 Base-Backbone interact. energy: -0.372 local terms energy: -91.575078 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -8.541 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -130.270869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.270869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.270869 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -35.217 Base-Backbone interact. energy: -2.772 local terms energy: -81.091227 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -128.673428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.673428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.673428 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -51.950 Base-Backbone interact. energy: 0.331 local terms energy: -76.401757 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -392.459319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.459319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.459319 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.314 local terms energy: -141.978292 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -370.420059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.420059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.420059 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.075 local terms energy: -117.406942 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.542 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -355.603998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.603998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.603998 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.664 local terms energy: -115.068936 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -289.493496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493496 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.347 local terms energy: -120.267998 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -28.961 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -271.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.065521 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.774 local terms energy: -93.763911 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -275.725304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.725304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.725304 (E_RNA) where: Base-Base interactions energy: -166.719 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.806 local terms energy: -108.201184 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -142.697812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.697812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.697812 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.305 local terms energy: -75.445620 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -155.829313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.829313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.829313 (E_RNA) where: Base-Base interactions energy: -73.330 where: short stacking energy: -48.674 Base-Backbone interact. energy: 0.548 local terms energy: -83.048032 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -120.025184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.025184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.025184 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -48.554 Base-Backbone interact. energy: 0.966 local terms energy: -68.273738 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -133.760298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.760298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.760298 (E_RNA) where: Base-Base interactions energy: -53.844 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.273 local terms energy: -79.643745 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -383.422097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.422097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.422097 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -125.372 Base-Backbone interact. energy: -1.248 local terms energy: -140.106878 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -385.598394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.598394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.598394 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.020 local terms energy: -131.582123 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -36.384 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -341.896716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.896716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.896716 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.140 local terms energy: -115.761918 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -288.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.380425 (E_RNA) where: Base-Base interactions energy: -176.224 where: short stacking energy: -97.129 Base-Backbone interact. energy: -1.162 local terms energy: -110.994594 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -281.202980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.202980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.202980 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -96.890 Base-Backbone interact. energy: -0.350 local terms energy: -117.880234 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -277.138669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.138669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138669 (E_RNA) where: Base-Base interactions energy: -161.585 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.140 local terms energy: -115.414509 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -142.409121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409121 (E_RNA) where: Base-Base interactions energy: -57.546 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.509 local terms energy: -84.353989 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -7.633 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -147.293421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293421 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.765 local terms energy: -81.659133 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -122.886907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.886907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.886907 (E_RNA) where: Base-Base interactions energy: -55.122 where: short stacking energy: -44.426 Base-Backbone interact. energy: -1.649 local terms energy: -66.115333 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 4.386 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -116.962477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.962477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.962477 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.215 local terms energy: -63.628979 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: 4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -381.237915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237915 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -124.300 Base-Backbone interact. energy: -1.244 local terms energy: -131.385318 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -35.224 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -369.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.803156 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.016 local terms energy: -119.121359 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -349.476376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.476376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476376 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -90.407 Base-Backbone interact. energy: -1.723 local terms energy: -119.701094 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -337.338984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.338984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.338984 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.813 local terms energy: -130.224815 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -31.605 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -264.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.549272 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -81.724 Base-Backbone interact. energy: -1.447 local terms energy: -100.972755 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -21.868 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -273.972104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.972104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.972104 (E_RNA) where: Base-Base interactions energy: -155.708 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.131 local terms energy: -118.133080 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -145.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.927767 (E_RNA) where: Base-Base interactions energy: -60.704 where: short stacking energy: -57.697 Base-Backbone interact. energy: 0.230 local terms energy: -85.453591 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -12.960 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -163.855129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.855129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.855129 (E_RNA) where: Base-Base interactions energy: -70.893 where: short stacking energy: -66.807 Base-Backbone interact. energy: 2.679 local terms energy: -95.640961 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -127.525176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.525176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.525176 (E_RNA) where: Base-Base interactions energy: -55.116 where: short stacking energy: -45.300 Base-Backbone interact. energy: -1.217 local terms energy: -71.192472 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -119.812263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.812263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.812263 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -43.551 Base-Backbone interact. energy: 0.005 local terms energy: -76.405915 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -374.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.234911 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.611 local terms energy: -126.871547 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.036 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -375.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.620237 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.281 local terms energy: -136.920981 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -33.500 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -349.237084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237084 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -93.451 Base-Backbone interact. energy: 3.073 local terms energy: -106.006820 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.303 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -321.212333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.212333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.212333 (E_RNA) where: Base-Base interactions energy: -200.503 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.932 local terms energy: -119.777594 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -274.679942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679942 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -97.037 Base-Backbone interact. energy: -0.126 local terms energy: -104.928422 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -274.577486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577486 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.007 local terms energy: -111.137568 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.743 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -136.567845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.567845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.567845 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -45.788 Base-Backbone interact. energy: 0.482 local terms energy: -86.750122 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 0.598 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -130.676832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.676832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.676832 (E_RNA) where: Base-Base interactions energy: -60.002 where: short stacking energy: -45.520 Base-Backbone interact. energy: -0.441 local terms energy: -70.233866 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -137.681479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.681479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.681479 (E_RNA) where: Base-Base interactions energy: -49.408 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.240 local terms energy: -88.033713 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -135.912713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.912713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.912713 (E_RNA) where: Base-Base interactions energy: -62.616 where: short stacking energy: -54.415 Base-Backbone interact. energy: 1.300 local terms energy: -74.596085 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -16.512 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -381.608422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.608422 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.691 local terms energy: -137.010606 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -33.698 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -373.714566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.714566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.714566 (E_RNA) where: Base-Base interactions energy: -243.495 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.564 local terms energy: -129.655512 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -347.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.577214 (E_RNA) where: Base-Base interactions energy: -241.433 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.876 local terms energy: -105.267709 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -315.785145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785145 (E_RNA) where: Base-Base interactions energy: -188.414 where: short stacking energy: -91.133 Base-Backbone interact. energy: 0.030 local terms energy: -127.401071 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -24.598 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -289.564947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.564947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564947 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.100 local terms energy: -93.423090 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -260.267415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.267415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.267415 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.569 local terms energy: -102.606028 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -16.597 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -142.243864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.243864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.243864 (E_RNA) where: Base-Base interactions energy: -55.311 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.139 local terms energy: -86.793236 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -143.862415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.862415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.862415 (E_RNA) where: Base-Base interactions energy: -54.169 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.443 local terms energy: -89.249831 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -130.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.830686 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -46.429 Base-Backbone interact. energy: 0.328 local terms energy: -81.576033 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -123.284302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.284302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.284302 (E_RNA) where: Base-Base interactions energy: -52.077 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.029 local terms energy: -71.177999 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -383.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.337753 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.279 local terms energy: -136.769454 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.795 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -366.424902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.424902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424902 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.726 local terms energy: -119.610416 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -340.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741947 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -86.686 Base-Backbone interact. energy: 0.321 local terms energy: -119.373239 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -23.410 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -326.368676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368676 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -101.095 Base-Backbone interact. energy: -2.171 local terms energy: -115.974697 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -293.505415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.505415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.505415 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -91.044 Base-Backbone interact. energy: 0.168 local terms energy: -105.815770 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -266.717524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.717524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717524 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.391 local terms energy: -96.636759 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -21.108 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: 63 Temperature: 1.200000 Total energy: -151.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.715363 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.075 local terms energy: -85.616332 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -134.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.804138 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -56.627 Base-Backbone interact. energy: -0.201 local terms energy: -76.926998 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -158.258910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.258910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.258910 (E_RNA) where: Base-Base interactions energy: -83.536 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.951 local terms energy: -73.771727 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.890 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -120.817508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817508 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -36.351 Base-Backbone interact. energy: -0.463 local terms energy: -77.880983 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -363.157389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157389 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -120.745 Base-Backbone interact. energy: -1.260 local terms energy: -127.844181 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -33.932 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -357.351226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.351226 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.031 local terms energy: -127.016431 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -32.602 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -329.418907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418907 (E_RNA) where: Base-Base interactions energy: -207.826 where: short stacking energy: -99.921 Base-Backbone interact. energy: -1.837 local terms energy: -119.755536 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -293.630844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.630844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.630844 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -90.279 Base-Backbone interact. energy: -1.098 local terms energy: -110.827610 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -282.010174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.010174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.010174 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.171 local terms energy: -110.457779 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -26.076 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -257.208510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.208510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.208510 (E_RNA) where: Base-Base interactions energy: -162.104 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.027 local terms energy: -95.077486 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -14.017 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: 64 Temperature: 1.200000 Total energy: -150.988756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.988756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.988756 (E_RNA) where: Base-Base interactions energy: -45.095 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.082 local terms energy: -105.811613 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -151.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.399574 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.283 local terms energy: -85.877672 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -134.175905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.175905 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -42.824 Base-Backbone interact. energy: 1.101 local terms energy: -82.449283 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -141.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.655700 (E_RNA) where: Base-Base interactions energy: -49.247 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.227 local terms energy: -92.180749 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -7.746 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -378.059566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059566 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.203 local terms energy: -139.022136 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -37.007 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -371.785316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.785316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.785316 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -124.420 Base-Backbone interact. energy: 0.348 local terms energy: -128.194614 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -324.741667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.741667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.741667 (E_RNA) where: Base-Base interactions energy: -213.743 where: short stacking energy: -107.111 Base-Backbone interact. energy: 0.242 local terms energy: -111.240911 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -301.395608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.395608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.395608 (E_RNA) where: Base-Base interactions energy: -189.257 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.385 local terms energy: -111.753948 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -22.562 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -267.739189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.739189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.739189 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -95.413 Base-Backbone interact. energy: -1.539 local terms energy: -106.557178 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -263.568084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.568084 (E_RNA) where: Base-Base interactions energy: -168.110 where: short stacking energy: -91.503 Base-Backbone interact. energy: -2.172 local terms energy: -93.285876 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -139.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.456559 (E_RNA) where: Base-Base interactions energy: -59.785 where: short stacking energy: -59.785 Base-Backbone interact. energy: -0.214 local terms energy: -79.458414 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -133.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.088720 (E_RNA) where: Base-Base interactions energy: -46.256 where: short stacking energy: -39.626 Base-Backbone interact. energy: 2.009 local terms energy: -88.842317 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -139.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.861956 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -50.825 Base-Backbone interact. energy: 2.902 local terms energy: -79.502523 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -123.078945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.078945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.078945 (E_RNA) where: Base-Base interactions energy: -56.429 where: short stacking energy: -48.123 Base-Backbone interact. energy: 1.315 local terms energy: -67.965411 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -374.628412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628412 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.226 local terms energy: -135.103189 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.856 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -382.953369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.953369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.953369 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.383 local terms energy: -128.502935 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -338.999243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.999243 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.753 local terms energy: -116.792443 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -305.805122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.805122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.805122 (E_RNA) where: Base-Base interactions energy: -190.461 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.899 local terms energy: -114.444742 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -20.971 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -284.494736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.494736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.494736 (E_RNA) where: Base-Base interactions energy: -173.447 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.018 local terms energy: -111.029877 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -260.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.757687 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -75.601 Base-Backbone interact. energy: -1.294 local terms energy: -107.881334 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -148.308520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.308520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.308520 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.257 local terms energy: -87.183234 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -139.337717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.337717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.337717 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -38.982 Base-Backbone interact. energy: -1.113 local terms energy: -86.065489 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -132.646858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.646858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.646858 (E_RNA) where: Base-Base interactions energy: -58.564 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.763 local terms energy: -73.319963 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -128.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.604150 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.607 local terms energy: -78.039288 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -366.104649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.104649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.104649 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.455 local terms energy: -128.212251 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -343.880995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.880995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880995 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.994 local terms energy: -119.057923 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -374.697798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697798 (E_RNA) where: Base-Base interactions energy: -255.138 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.004 local terms energy: -119.555497 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -321.936938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.936938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.936938 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.797 local terms energy: -122.670981 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -290.918973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.918973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.918973 (E_RNA) where: Base-Base interactions energy: -173.626 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.008 local terms energy: -117.285166 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.824 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -261.602651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.602651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.602651 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.005 local terms energy: -93.222453 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -16.319 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -152.057224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.057224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.057224 (E_RNA) where: Base-Base interactions energy: -70.798 where: short stacking energy: -54.820 Base-Backbone interact. energy: 0.991 local terms energy: -82.249835 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -139.743744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.743744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.743744 (E_RNA) where: Base-Base interactions energy: -67.825 where: short stacking energy: -60.829 Base-Backbone interact. energy: 0.114 local terms energy: -72.032380 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -135.306828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.306828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.306828 (E_RNA) where: Base-Base interactions energy: -63.235 where: short stacking energy: -55.323 Base-Backbone interact. energy: -1.367 local terms energy: -70.704966 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -136.148477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.148477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.148477 (E_RNA) where: Base-Base interactions energy: -53.715 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.195 local terms energy: -82.238737 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -356.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.318580 (E_RNA) where: Base-Base interactions energy: -231.284 where: short stacking energy: -103.012 Base-Backbone interact. energy: -1.352 local terms energy: -123.682810 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -354.747421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.747421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.747421 (E_RNA) where: Base-Base interactions energy: -233.156 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.298 local terms energy: -121.293451 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -367.036251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036251 (E_RNA) where: Base-Base interactions energy: -243.988 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.165 local terms energy: -122.883298 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -296.522679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522679 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.069 local terms energy: -116.054012 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -324.118138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118138 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.090 local terms energy: -119.959298 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -258.785570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.785570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.785570 (E_RNA) where: Base-Base interactions energy: -163.181 where: short stacking energy: -85.754 Base-Backbone interact. energy: -1.055 local terms energy: -94.549939 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.942 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -153.429631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.429631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.429631 (E_RNA) where: Base-Base interactions energy: -60.112 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.278 local terms energy: -93.039321 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -13.431 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -170.562018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.562018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.562018 (E_RNA) where: Base-Base interactions energy: -90.603 where: short stacking energy: -47.342 Base-Backbone interact. energy: 0.164 local terms energy: -80.123283 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -8.279 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -131.291285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.291285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.291285 (E_RNA) where: Base-Base interactions energy: -51.545 where: short stacking energy: -42.916 Base-Backbone interact. energy: 1.464 local terms energy: -81.210397 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -132.547869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.547869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.547869 (E_RNA) where: Base-Base interactions energy: -55.734 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.147 local terms energy: -76.666353 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -6.694 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -356.854089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854089 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.281 local terms energy: -123.794807 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -26.640 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -371.990685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990685 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.433 local terms energy: -129.100805 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -324.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003946 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.138 local terms energy: -117.705558 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -335.463832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.463832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.463832 (E_RNA) where: Base-Base interactions energy: -214.921 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.229 local terms energy: -120.314251 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -278.478699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.478699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.478699 (E_RNA) where: Base-Base interactions energy: -180.136 where: short stacking energy: -91.507 Base-Backbone interact. energy: -2.190 local terms energy: -96.152607 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -253.216753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.216753 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.339 local terms energy: -97.650761 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -169.751199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.751199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.751199 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -54.353 Base-Backbone interact. energy: -0.615 local terms energy: -96.678632 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -192.231675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.231675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.231675 (E_RNA) where: Base-Base interactions energy: -104.062 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.371 local terms energy: -87.799090 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -125.775257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775257 (E_RNA) where: Base-Base interactions energy: -54.066 where: short stacking energy: -36.816 Base-Backbone interact. energy: -1.628 local terms energy: -70.081241 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -125.245644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.245644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.245644 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.806 local terms energy: -67.903671 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -388.327475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.327475 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -126.577 Base-Backbone interact. energy: -0.060 local terms energy: -130.633838 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.627 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -354.172602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172602 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -112.482 Base-Backbone interact. energy: -1.449 local terms energy: -117.735048 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -358.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459668 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -114.739 Base-Backbone interact. energy: 0.777 local terms energy: -130.949870 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -309.047773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.047773 (E_RNA) where: Base-Base interactions energy: -194.235 where: short stacking energy: -106.345 Base-Backbone interact. energy: 1.013 local terms energy: -115.825789 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -27.981 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: 70 Temperature: 1.100000 Total energy: -278.310930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.310930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.310930 (E_RNA) where: Base-Base interactions energy: -172.617 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.725 local terms energy: -104.969286 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -257.605702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605702 (E_RNA) where: Base-Base interactions energy: -159.028 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.956 local terms energy: -96.621764 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -21.104 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -215.246829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.246829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.246829 (E_RNA) where: Base-Base interactions energy: -115.587 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.084 local terms energy: -99.575884 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -154.211450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.211450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.211450 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -58.344 Base-Backbone interact. energy: 1.519 local terms energy: -92.763230 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -145.372358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.372358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.372358 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.524 local terms energy: -75.413640 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -9.242 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -133.826574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.826574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.826574 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.236 local terms energy: -86.465944 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.100 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -390.393866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393866 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -121.808 Base-Backbone interact. energy: 0.397 local terms energy: -143.146009 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -355.152375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.152375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.152375 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.523 local terms energy: -133.857517 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -334.685921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.685921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685921 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.331 local terms energy: -107.584329 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.152 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -329.790572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.790572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790572 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.111 local terms energy: -111.784670 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -272.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.175641 (E_RNA) where: Base-Base interactions energy: -168.040 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.244 local terms energy: -103.891708 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -270.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.078234 (E_RNA) where: Base-Base interactions energy: -175.541 where: short stacking energy: -100.842 Base-Backbone interact. energy: -1.199 local terms energy: -93.338494 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.644 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: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -199.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.542341 (E_RNA) where: Base-Base interactions energy: -109.175 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.156 local terms energy: -90.211809 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -155.621549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.621549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.621549 (E_RNA) where: Base-Base interactions energy: -71.700 where: short stacking energy: -51.168 Base-Backbone interact. energy: -1.975 local terms energy: -81.946659 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -128.544957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544957 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -42.188 Base-Backbone interact. energy: -0.563 local terms energy: -74.925579 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -125.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.807632 (E_RNA) where: Base-Base interactions energy: -62.785 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.569 local terms energy: -62.453842 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -388.291158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.291158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291158 (E_RNA) where: Base-Base interactions energy: -251.135 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.410 local terms energy: -135.746817 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -352.457055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457055 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -98.583 Base-Backbone interact. energy: -1.215 local terms energy: -109.859375 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -31.852 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -327.824173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.824173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.824173 (E_RNA) where: Base-Base interactions energy: -211.757 where: short stacking energy: -87.882 Base-Backbone interact. energy: -0.842 local terms energy: -115.225212 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -311.250634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.250634 (E_RNA) where: Base-Base interactions energy: -202.088 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.422 local terms energy: -108.741412 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -272.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.359995 (E_RNA) where: Base-Base interactions energy: -160.816 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.529 local terms energy: -111.014799 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -263.364556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.364556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.364556 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.272 local terms energy: -106.033377 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -169.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.341377 (E_RNA) where: Base-Base interactions energy: -84.967 where: short stacking energy: -48.450 Base-Backbone interact. energy: -2.238 local terms energy: -82.136579 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -184.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.256784 (E_RNA) where: Base-Base interactions energy: -90.147 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.320 local terms energy: -93.790573 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -136.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.443484 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -54.316 Base-Backbone interact. energy: 1.211 local terms energy: -79.452047 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -123.310046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.310046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.310046 (E_RNA) where: Base-Base interactions energy: -42.422 where: short stacking energy: -31.617 Base-Backbone interact. energy: 0.385 local terms energy: -81.273518 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.298 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.573060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573060 (E_RNA) where: Base-Base interactions energy: -250.323 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.082 local terms energy: -135.167684 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -365.439997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.439997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.439997 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -109.981 Base-Backbone interact. energy: -1.170 local terms energy: -129.057948 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -318.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.763249 (E_RNA) where: Base-Base interactions energy: -209.503 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.454 local terms energy: -108.805435 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -315.749490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.749490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.749490 (E_RNA) where: Base-Base interactions energy: -200.492 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.659 local terms energy: -114.598065 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.910 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -286.417993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.417993 (E_RNA) where: Base-Base interactions energy: -183.128 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.349 local terms energy: -102.940737 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -251.104175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.104175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.104175 (E_RNA) where: Base-Base interactions energy: -149.284 where: short stacking energy: -79.596 Base-Backbone interact. energy: 1.139 local terms energy: -102.958587 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -211.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.181032 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.100 local terms energy: -92.473506 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -150.863880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.863880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863880 (E_RNA) where: Base-Base interactions energy: -75.498 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.623 local terms energy: -74.742852 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -123.692393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.692393 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -46.176 Base-Backbone interact. energy: 0.178 local terms energy: -72.924380 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -121.181707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.181707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.181707 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.550 local terms energy: -77.650519 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -395.549614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.549614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.549614 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.157 local terms energy: -135.264910 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -364.500736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.500736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.500736 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -117.731 Base-Backbone interact. energy: 0.363 local terms energy: -125.579945 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -29.630 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -320.708147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.708147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.708147 (E_RNA) where: Base-Base interactions energy: -196.232 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.597 local terms energy: -123.879423 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -329.245817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.245817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245817 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -98.625 Base-Backbone interact. energy: -1.216 local terms energy: -112.452061 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -24.064 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -293.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.500622 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -92.250 Base-Backbone interact. energy: -2.000 local terms energy: -114.385724 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -248.537025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.537025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.537025 (E_RNA) where: Base-Base interactions energy: -152.434 where: short stacking energy: -86.129 Base-Backbone interact. energy: -0.297 local terms energy: -95.806035 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -210.613153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.613153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.613153 (E_RNA) where: Base-Base interactions energy: -125.008 where: short stacking energy: -69.837 Base-Backbone interact. energy: -1.853 local terms energy: -83.752210 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -14.754 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -145.144807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.144807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.144807 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -46.031 Base-Backbone interact. energy: -0.513 local terms energy: -79.075382 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.558 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -133.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.817314 (E_RNA) where: Base-Base interactions energy: -56.130 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.946 local terms energy: -76.741416 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.683 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -121.533083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.533083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.533083 (E_RNA) where: Base-Base interactions energy: -49.687 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.844 local terms energy: -71.001712 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -15.929 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -385.412151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.412151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.412151 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.183 local terms energy: -131.355918 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -362.212277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.212277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.212277 (E_RNA) where: Base-Base interactions energy: -229.493 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.870 local terms energy: -131.848863 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -308.023052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.023052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.023052 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.588 local terms energy: -101.095188 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -291.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340146 (E_RNA) where: Base-Base interactions energy: -175.851 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.396 local terms energy: -115.093054 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -329.011779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.011779 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.030 local terms energy: -114.802200 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -241.728490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728490 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.271 local terms energy: -105.238135 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -241.311180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.311180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.311180 (E_RNA) where: Base-Base interactions energy: -137.846 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.428 local terms energy: -103.036954 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -21.352 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: 75 Temperature: 1.250000 Total energy: -135.275088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.275088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.275088 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -50.183 Base-Backbone interact. energy: 0.086 local terms energy: -80.802454 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -140.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.667829 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -41.650 Base-Backbone interact. energy: 0.816 local terms energy: -80.610249 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -7.622 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -117.049235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049235 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -33.464 Base-Backbone interact. energy: 0.403 local terms energy: -83.810738 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -379.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739960 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -118.939 Base-Backbone interact. energy: 0.025 local terms energy: -134.208267 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.961831 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.512 local terms energy: -129.371083 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.583 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -311.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.029598 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.044 local terms energy: -117.866377 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -288.288552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288552 (E_RNA) where: Base-Base interactions energy: -171.901 where: short stacking energy: -84.467 Base-Backbone interact. energy: -1.851 local terms energy: -114.536267 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -304.590609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.590609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.590609 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -90.018 Base-Backbone interact. energy: -0.753 local terms energy: -101.107530 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -21.650 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -239.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.730215 (E_RNA) where: Base-Base interactions energy: -140.684 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.586 local terms energy: -98.459404 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -256.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.589057 (E_RNA) where: Base-Base interactions energy: -166.374 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.011 local terms energy: -90.204393 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -15.395 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -127.689378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.689378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.689378 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.165 local terms energy: -80.970644 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -124.182772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.182772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.182772 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -37.081 Base-Backbone interact. energy: -1.131 local terms energy: -78.493216 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -117.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947011 (E_RNA) where: Base-Base interactions energy: -47.431 where: short stacking energy: -35.052 Base-Backbone interact. energy: 0.042 local terms energy: -70.557165 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -1.289 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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -378.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066648 (E_RNA) where: Base-Base interactions energy: -242.989 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.019 local terms energy: -135.058943 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -32.195 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -374.771528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.771528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771528 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.098 local terms energy: -125.352152 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -33.761 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -341.392440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.392440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392440 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.335 local terms energy: -107.959255 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -23.093 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -307.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.326156 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -98.738 Base-Backbone interact. energy: -1.155 local terms energy: -116.374143 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -271.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740126 (E_RNA) where: Base-Base interactions energy: -157.145 where: short stacking energy: -82.269 Base-Backbone interact. energy: 1.071 local terms energy: -115.666072 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -256.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.477237 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.418 local terms energy: -103.038636 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -249.146288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.146288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146288 (E_RNA) where: Base-Base interactions energy: -151.655 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.309 local terms energy: -97.182175 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -150.765606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.765606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.765606 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -50.313 Base-Backbone interact. energy: 0.779 local terms energy: -95.865714 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -124.731785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.731785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.731785 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.472 local terms energy: -75.251300 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -112.536769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.536769 (E_RNA) where: Base-Base interactions energy: -34.889 where: short stacking energy: -35.450 Base-Backbone interact. energy: 0.320 local terms energy: -77.967290 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -390.463958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.463958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463958 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.014 local terms energy: -134.319323 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -378.274005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.274005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.274005 (E_RNA) where: Base-Base interactions energy: -251.717 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.647 local terms energy: -125.910359 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -344.544313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544313 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.073 local terms energy: -112.283888 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -329.044180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.044180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.044180 (E_RNA) where: Base-Base interactions energy: -210.592 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.015 local terms energy: -118.437222 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -262.696190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.696190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.696190 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.702 local terms energy: -100.342800 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -274.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194490 (E_RNA) where: Base-Base interactions energy: -167.783 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.561 local terms energy: -105.849853 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -26.574 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -244.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.192094 (E_RNA) where: Base-Base interactions energy: -145.471 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.156 local terms energy: -98.565649 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -152.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.452890 (E_RNA) where: Base-Base interactions energy: -73.230 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.252 local terms energy: -78.970540 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -134.780372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.780372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.780372 (E_RNA) where: Base-Base interactions energy: -45.021 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.503 local terms energy: -89.255577 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -129.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.151487 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -45.183 Base-Backbone interact. energy: 0.674 local terms energy: -80.118884 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -388.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195618 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -129.915 Base-Backbone interact. energy: -0.616 local terms energy: -126.541235 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -382.099686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.099686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099686 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.419 local terms energy: -123.966498 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.657 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -342.813311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.813311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.813311 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.592 local terms energy: -123.222100 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -33.089 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -340.586089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.586089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586089 (E_RNA) where: Base-Base interactions energy: -221.167 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.201 local terms energy: -119.218101 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -30.369 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -256.460900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.460900 (E_RNA) where: Base-Base interactions energy: -149.121 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.060 local terms energy: -107.399785 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -284.758145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.758145 (E_RNA) where: Base-Base interactions energy: -184.417 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.117 local terms energy: -100.225056 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -260.543619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.543619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.543619 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.569 local terms energy: -103.524917 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -13.849 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -135.691278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.691278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.691278 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.408 local terms energy: -84.966116 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -155.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.631155 (E_RNA) where: Base-Base interactions energy: -69.930 where: short stacking energy: -53.393 Base-Backbone interact. energy: -0.332 local terms energy: -85.368970 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -120.070515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.070515 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -44.443 Base-Backbone interact. energy: 0.545 local terms energy: -76.172550 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -15.024 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -402.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526205 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.098 local terms energy: -140.767148 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.235 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -387.043655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.043655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.043655 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -115.859 Base-Backbone interact. energy: -1.654 local terms energy: -124.475976 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -344.237623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237623 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.062 local terms energy: -122.273584 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -29.885 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -334.565387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565387 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.023 local terms energy: -123.986989 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.663 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -292.421279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.421279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421279 (E_RNA) where: Base-Base interactions energy: -184.576 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.478 local terms energy: -107.367106 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -260.752519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752519 (E_RNA) where: Base-Base interactions energy: -152.471 where: short stacking energy: -77.012 Base-Backbone interact. energy: -0.671 local terms energy: -107.610656 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -16.218 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -240.186338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186338 (E_RNA) where: Base-Base interactions energy: -139.078 where: short stacking energy: -74.457 Base-Backbone interact. energy: 0.575 local terms energy: -101.683825 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -15.897 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -128.373225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.373225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.373225 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.248 local terms energy: -66.728743 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -167.652185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.652185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.652185 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.544 local terms energy: -87.742575 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -120.307689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.307689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.307689 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -45.607 Base-Backbone interact. energy: 2.082 local terms energy: -75.416115 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -383.513636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.513636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.513636 (E_RNA) where: Base-Base interactions energy: -247.219 where: short stacking energy: -129.161 Base-Backbone interact. energy: -0.322 local terms energy: -135.972677 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.723 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -379.283164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.283164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.283164 (E_RNA) where: Base-Base interactions energy: -247.765 where: short stacking energy: -103.498 Base-Backbone interact. energy: -1.728 local terms energy: -129.789620 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -337.487998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.487998 (E_RNA) where: Base-Base interactions energy: -215.802 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.384 local terms energy: -121.301937 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -329.639575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.639575 (E_RNA) where: Base-Base interactions energy: -198.580 where: short stacking energy: -105.742 Base-Backbone interact. energy: -1.383 local terms energy: -129.676112 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -295.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561116 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.457 local terms energy: -118.194687 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -255.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.089638 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -76.003 Base-Backbone interact. energy: -1.509 local terms energy: -105.466674 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -197.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.976659 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.623 local terms energy: -90.532713 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -147.490441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.490441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.490441 (E_RNA) where: Base-Base interactions energy: -62.557 where: short stacking energy: -52.390 Base-Backbone interact. energy: -0.310 local terms energy: -84.623184 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -131.550937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.550937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.550937 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -47.814 Base-Backbone interact. energy: 0.063 local terms energy: -79.998873 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -126.154500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154500 (E_RNA) where: Base-Base interactions energy: -48.867 where: short stacking energy: -40.362 Base-Backbone interact. energy: -1.532 local terms energy: -75.755502 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -377.581607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.581607 (E_RNA) where: Base-Base interactions energy: -254.233 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.091 local terms energy: -123.257392 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -380.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310783 (E_RNA) where: Base-Base interactions energy: -244.843 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.815 local terms energy: -134.652597 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -323.820193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.820193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.820193 (E_RNA) where: Base-Base interactions energy: -208.366 where: short stacking energy: -111.976 Base-Backbone interact. energy: -1.198 local terms energy: -114.255703 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -25.886 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -329.378511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.378511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.378511 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.878 local terms energy: -128.117801 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -31.216 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -299.194889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194889 (E_RNA) where: Base-Base interactions energy: -178.014 where: short stacking energy: -106.932 Base-Backbone interact. energy: -1.447 local terms energy: -119.733549 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -303.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.460246 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.641 local terms energy: -109.217118 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -22.922 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -216.237197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237197 (E_RNA) where: Base-Base interactions energy: -118.023 where: short stacking energy: -76.307 Base-Backbone interact. energy: -0.344 local terms energy: -97.870863 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -18.040 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -145.298515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.298515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298515 (E_RNA) where: Base-Base interactions energy: -67.500 where: short stacking energy: -38.086 Base-Backbone interact. energy: 1.278 local terms energy: -79.077225 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -13.731 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -126.576243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.576243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.576243 (E_RNA) where: Base-Base interactions energy: -38.483 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.273 local terms energy: -87.820208 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -115.793908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.793908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.793908 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.697 local terms energy: -77.529125 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -381.641020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.641020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.641020 (E_RNA) where: Base-Base interactions energy: -259.009 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.185 local terms energy: -122.446547 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.892 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -357.498988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.498988 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.629 local terms energy: -122.537090 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -35.100 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -349.514046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.514046 (E_RNA) where: Base-Base interactions energy: -227.226 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.324 local terms energy: -121.964734 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -32.830 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: 83 Temperature: 1.050000 Total energy: -321.574858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.574858 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.063 local terms energy: -116.982344 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -276.015667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.015667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.015667 (E_RNA) where: Base-Base interactions energy: -169.618 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.216 local terms energy: -106.182315 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -288.548547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.548547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548547 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -94.049 Base-Backbone interact. energy: 1.925 local terms energy: -112.635885 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -189.605458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.605458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.605458 (E_RNA) where: Base-Base interactions energy: -90.008 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.168 local terms energy: -99.429258 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -15.320 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -141.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.966217 (E_RNA) where: Base-Base interactions energy: -60.897 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.496 local terms energy: -80.573163 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -129.862533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.862533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.862533 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.403 local terms energy: -68.676358 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -118.295148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.295148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.295148 (E_RNA) where: Base-Base interactions energy: -37.873 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.424 local terms energy: -79.997863 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -377.635853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635853 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.235 local terms energy: -122.310469 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -372.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.415763 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.463 local terms energy: -133.649050 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -37.215 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -370.536841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.536841 (E_RNA) where: Base-Base interactions energy: -238.917 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.048 local terms energy: -131.571364 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -330.276734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.276734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.276734 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.596 local terms energy: -116.195543 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.065 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -279.532533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.532533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.532533 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -88.261 Base-Backbone interact. energy: 0.360 local terms energy: -114.406010 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -21.950 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -272.786734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786734 (E_RNA) where: Base-Base interactions energy: -161.017 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.820 local terms energy: -110.950606 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -191.689834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.689834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.689834 (E_RNA) where: Base-Base interactions energy: -110.475 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.748 local terms energy: -80.467273 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -141.910933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.910933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.910933 (E_RNA) where: Base-Base interactions energy: -56.069 where: short stacking energy: -51.865 Base-Backbone interact. energy: 1.537 local terms energy: -87.378945 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -124.595370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595370 (E_RNA) where: Base-Base interactions energy: -50.801 where: short stacking energy: -49.681 Base-Backbone interact. energy: -0.191 local terms energy: -73.603321 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -127.333776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.333776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.333776 (E_RNA) where: Base-Base interactions energy: -45.009 where: short stacking energy: -43.296 Base-Backbone interact. energy: 0.001 local terms energy: -82.325175 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -364.487908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.487908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.487908 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.070 local terms energy: -127.372460 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -354.691579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.691579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.691579 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -111.460 Base-Backbone interact. energy: 3.753 local terms energy: -133.654991 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -357.338168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.338168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.338168 (E_RNA) where: Base-Base interactions energy: -231.618 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.597 local terms energy: -125.123438 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -284.283522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.283522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.283522 (E_RNA) where: Base-Base interactions energy: -170.357 where: short stacking energy: -99.027 Base-Backbone interact. energy: -1.039 local terms energy: -112.887584 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -25.100 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -312.780056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.780056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.780056 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -95.189 Base-Backbone interact. energy: -1.760 local terms energy: -117.234160 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -28.043 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -299.867232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.867232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.867232 (E_RNA) where: Base-Base interactions energy: -180.641 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.051 local terms energy: -119.175415 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -28.663 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -156.192187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.192187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.192187 (E_RNA) where: Base-Base interactions energy: -73.154 where: short stacking energy: -54.851 Base-Backbone interact. energy: 0.564 local terms energy: -83.601967 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -135.715706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.715706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.715706 (E_RNA) where: Base-Base interactions energy: -53.942 where: short stacking energy: -38.959 Base-Backbone interact. energy: -0.237 local terms energy: -81.536007 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -133.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.466633 (E_RNA) where: Base-Base interactions energy: -49.733 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.305 local terms energy: -83.428954 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -123.001872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.001872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.001872 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.295 local terms energy: -78.190506 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -384.492235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.492235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.492235 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.735 local terms energy: -131.874635 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -378.803669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.803669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803669 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -121.268 Base-Backbone interact. energy: -0.676 local terms energy: -134.332349 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.066 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -363.480736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.480736 (E_RNA) where: Base-Base interactions energy: -246.257 where: short stacking energy: -117.985 Base-Backbone interact. energy: 0.652 local terms energy: -117.875880 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -292.869800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.869800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.869800 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.117 local terms energy: -119.411108 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -326.266482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.266482 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.818 local terms energy: -116.374479 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.057 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -294.700515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.700515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700515 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -90.597 Base-Backbone interact. energy: 0.243 local terms energy: -102.984510 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -22.829 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -147.819943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819943 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.443 local terms energy: -87.399119 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 1.097 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -141.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.426499 (E_RNA) where: Base-Base interactions energy: -69.079 where: short stacking energy: -60.427 Base-Backbone interact. energy: -0.582 local terms energy: -71.765746 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -8.459 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -135.871789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.871789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.871789 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -52.959 Base-Backbone interact. energy: 0.580 local terms energy: -82.655546 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.576464 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.225 local terms energy: -76.918506 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -388.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335941 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.457 local terms energy: -132.554868 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -375.992517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.992517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992517 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -120.269 Base-Backbone interact. energy: -0.535 local terms energy: -125.009294 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.156 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -354.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.937003 (E_RNA) where: Base-Base interactions energy: -218.806 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.013 local terms energy: -136.118302 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.788 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -327.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951933 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.128 local terms energy: -125.470860 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -285.311648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.311648 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -93.311 Base-Backbone interact. energy: 0.384 local terms energy: -108.003782 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -304.815804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.815804 (E_RNA) where: Base-Base interactions energy: -189.790 where: short stacking energy: -95.013 Base-Backbone interact. energy: -1.397 local terms energy: -113.628233 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -159.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136674 (E_RNA) where: Base-Base interactions energy: -63.096 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.155 local terms energy: -95.885486 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -127.279149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279149 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -40.074 Base-Backbone interact. energy: -0.238 local terms energy: -85.052304 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -124.050709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.050709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.050709 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -46.784 Base-Backbone interact. energy: -0.229 local terms energy: -76.763235 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -109.640170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.640170 (E_RNA) where: Base-Base interactions energy: -40.278 where: short stacking energy: -39.552 Base-Backbone interact. energy: 1.598 local terms energy: -70.960140 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -3.888 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -370.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414721 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.183 local terms energy: -128.234556 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -370.498499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498499 (E_RNA) where: Base-Base interactions energy: -240.331 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.699 local terms energy: -129.467791 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -350.760371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760371 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.259 local terms energy: -125.161887 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -31.234 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: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -323.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.823251 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.581 local terms energy: -122.146831 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -32.123 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -285.908549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.908549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.908549 (E_RNA) where: Base-Base interactions energy: -163.294 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.637 local terms energy: -121.977448 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -272.660104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.660104 (E_RNA) where: Base-Base interactions energy: -165.399 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.301 local terms energy: -106.960135 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -21.334 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -159.139725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.139725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.139725 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.477 local terms energy: -91.375717 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -156.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.555386 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -54.749 Base-Backbone interact. energy: -0.348 local terms energy: -87.434408 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -132.115017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.115017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.115017 (E_RNA) where: Base-Base interactions energy: -56.674 where: short stacking energy: -43.660 Base-Backbone interact. energy: -0.779 local terms energy: -74.662333 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -145.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.970992 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.228 local terms energy: -86.021278 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -380.652249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.652249 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.014 local terms energy: -129.063630 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -362.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.858899 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -121.602 Base-Backbone interact. energy: -1.206 local terms energy: -127.818414 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -350.436738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.436738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436738 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.494 local terms energy: -122.231758 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -291.636866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.636866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.636866 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -81.289 Base-Backbone interact. energy: 0.361 local terms energy: -104.084674 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.885 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: 89 Temperature: 1.100000 Total energy: -309.332875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332875 (E_RNA) where: Base-Base interactions energy: -175.235 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.091 local terms energy: -134.007109 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -31.207 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -265.641420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.641420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.641420 (E_RNA) where: Base-Base interactions energy: -167.502 where: short stacking energy: -71.504 Base-Backbone interact. energy: -1.040 local terms energy: -97.099741 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -149.433315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.433315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.433315 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -43.490 Base-Backbone interact. energy: -1.009 local terms energy: -86.474821 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -4.485 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: 89 Temperature: 1.250000 Total energy: -140.572821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572821 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.361 local terms energy: -79.158647 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -15.067 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.692031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.692031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.692031 (E_RNA) where: Base-Base interactions energy: -49.736 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.881 local terms energy: -83.074766 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -108.927735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.927735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.927735 (E_RNA) where: Base-Base interactions energy: -31.273 where: short stacking energy: -31.273 Base-Backbone interact. energy: -1.368 local terms energy: -76.286460 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -12.235 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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -375.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140310 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.700 local terms energy: -131.789764 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -378.555950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555950 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -118.100 Base-Backbone interact. energy: 0.467 local terms energy: -132.355475 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -36.142 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: 90 Temperature: 1.000000 Total energy: -355.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.868678 (E_RNA) where: Base-Base interactions energy: -224.789 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.340 local terms energy: -130.740415 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -38.821 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -294.631593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.631593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.631593 (E_RNA) where: Base-Base interactions energy: -174.773 where: short stacking energy: -104.930 Base-Backbone interact. energy: 0.468 local terms energy: -120.326922 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -302.300743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.300743 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -88.845 Base-Backbone interact. energy: -1.314 local terms energy: -119.577226 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -279.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.703508 (E_RNA) where: Base-Base interactions energy: -162.722 where: short stacking energy: -87.105 Base-Backbone interact. energy: -0.013 local terms energy: -116.968651 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -26.272 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -144.365482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.365482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.365482 (E_RNA) where: Base-Base interactions energy: -56.153 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.564 local terms energy: -87.647939 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -139.496664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.496664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.496664 (E_RNA) where: Base-Base interactions energy: -61.852 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.381 local terms energy: -77.263799 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -142.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.444542 (E_RNA) where: Base-Base interactions energy: -68.768 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.267 local terms energy: -73.410071 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -122.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.679475 (E_RNA) where: Base-Base interactions energy: -54.769 where: short stacking energy: -44.620 Base-Backbone interact. energy: 0.549 local terms energy: -68.460391 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -15.079 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -393.577416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.577416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.577416 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.991 local terms energy: -135.638821 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -365.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.122330 (E_RNA) where: Base-Base interactions energy: -229.053 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.412 local terms energy: -135.657009 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -36.136 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -366.556118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556118 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -119.973 Base-Backbone interact. energy: -2.258 local terms energy: -117.494217 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -34.006 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: 91 Temperature: 1.050000 Total energy: -287.537053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.537053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.537053 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.228 local terms energy: -120.142475 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -23.102 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -305.479253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.479253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.479253 (E_RNA) where: Base-Base interactions energy: -187.780 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.127 local terms energy: -117.572241 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -258.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292370 (E_RNA) where: Base-Base interactions energy: -155.960 where: short stacking energy: -81.944 Base-Backbone interact. energy: 1.550 local terms energy: -103.881951 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -20.794 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -150.482797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.482797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.482797 (E_RNA) where: Base-Base interactions energy: -64.778 where: short stacking energy: -48.110 Base-Backbone interact. energy: -1.043 local terms energy: -84.662160 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -131.719064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.719064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.719064 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -35.175 Base-Backbone interact. energy: 0.172 local terms energy: -96.792226 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -120.163157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163157 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.858 local terms energy: -66.238073 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -123.065280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.065280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.065280 (E_RNA) where: Base-Base interactions energy: -39.695 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.562 local terms energy: -82.809170 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: 2.841 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -380.522470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522470 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.279 local terms energy: -131.735823 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -373.469692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.469692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.469692 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.025 local terms energy: -126.329588 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.023 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -365.236612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.236612 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -116.183 Base-Backbone interact. energy: 0.569 local terms energy: -132.883623 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -34.524 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -299.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.338684 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.112 local terms energy: -104.790925 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -278.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.103671 (E_RNA) where: Base-Base interactions energy: -177.156 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.370 local terms energy: -100.577451 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -290.988441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.988441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.988441 (E_RNA) where: Base-Base interactions energy: -166.201 where: short stacking energy: -76.119 Base-Backbone interact. energy: 0.603 local terms energy: -125.390302 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -149.032633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.032633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.032633 (E_RNA) where: Base-Base interactions energy: -76.708 where: short stacking energy: -43.816 Base-Backbone interact. energy: -1.179 local terms energy: -71.145019 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: 2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -152.152441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.152441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.152441 (E_RNA) where: Base-Base interactions energy: -60.801 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.143 local terms energy: -91.208566 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -127.313676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.313676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.313676 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.453 local terms energy: -66.460155 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -112.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.265893 (E_RNA) where: Base-Base interactions energy: -48.237 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.090 local terms energy: -63.939308 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 0.300 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -374.883363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.883363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.883363 (E_RNA) where: Base-Base interactions energy: -239.477 where: short stacking energy: -124.872 Base-Backbone interact. energy: -0.504 local terms energy: -134.902614 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.668 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.770569 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.013 local terms energy: -122.641153 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -31.118 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: 93 Temperature: 1.000000 Total energy: -356.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778122 (E_RNA) where: Base-Base interactions energy: -240.817 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.840 local terms energy: -115.121765 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -281.786151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.786151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.786151 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.737 local terms energy: -97.632815 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -268.988631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988631 (E_RNA) where: Base-Base interactions energy: -168.667 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.310 local terms energy: -100.012156 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -16.192 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -308.027172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027172 (E_RNA) where: Base-Base interactions energy: -181.660 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.099 local terms energy: -126.267660 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -151.215561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.215561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.215561 (E_RNA) where: Base-Base interactions energy: -61.438 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.383 local terms energy: -89.394651 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -150.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.546095 (E_RNA) where: Base-Base interactions energy: -61.697 where: short stacking energy: -45.433 Base-Backbone interact. energy: -1.144 local terms energy: -87.705505 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -7.932 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -135.792748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.792748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.792748 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -45.519 Base-Backbone interact. energy: -0.155 local terms energy: -86.004964 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -121.470125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.470125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.470125 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -37.924 Base-Backbone interact. energy: 0.090 local terms energy: -81.951316 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -382.182656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.182656 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.118 local terms energy: -126.350333 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -370.661547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.661547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661547 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.517 local terms energy: -127.573118 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -374.672931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672931 (E_RNA) where: Base-Base interactions energy: -249.725 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.021 local terms energy: -124.926745 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -298.731058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.731058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.731058 (E_RNA) where: Base-Base interactions energy: -186.902 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.277 local terms energy: -111.551836 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -309.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.226968 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.166 local terms energy: -113.984363 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -277.045004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.045004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.045004 (E_RNA) where: Base-Base interactions energy: -166.749 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.091 local terms energy: -110.205216 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -18.212 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -186.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.197737 (E_RNA) where: Base-Base interactions energy: -86.648 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.326 local terms energy: -99.223977 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.134 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -144.341081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.341081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.341081 (E_RNA) where: Base-Base interactions energy: -55.539 where: short stacking energy: -35.913 Base-Backbone interact. energy: -1.102 local terms energy: -87.699852 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -138.942124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.942124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.942124 (E_RNA) where: Base-Base interactions energy: -53.764 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.194 local terms energy: -84.984203 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -124.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.262018 (E_RNA) where: Base-Base interactions energy: -47.245 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.933 local terms energy: -76.084126 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: 0.766 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -381.541983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541983 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -127.293 Base-Backbone interact. energy: -0.120 local terms energy: -130.464234 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -32.871 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -368.190487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.190487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.190487 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -119.618 Base-Backbone interact. energy: 0.027 local terms energy: -134.233167 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -358.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.521957 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.738 local terms energy: -116.036329 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -315.702951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.702951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.702951 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -97.655 Base-Backbone interact. energy: -1.067 local terms energy: -111.364232 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -277.894854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.894854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.894854 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.339 local terms energy: -110.090225 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.588 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -265.590089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.590089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.590089 (E_RNA) where: Base-Base interactions energy: -161.837 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.039 local terms energy: -103.713529 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -158.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.653186 (E_RNA) where: Base-Base interactions energy: -71.582 where: short stacking energy: -49.177 Base-Backbone interact. energy: 1.240 local terms energy: -88.311704 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: 0.091 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -134.035327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.035327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.035327 (E_RNA) where: Base-Base interactions energy: -48.658 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.261 local terms energy: -85.115863 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -141.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.710788 (E_RNA) where: Base-Base interactions energy: -58.261 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.167 local terms energy: -83.282019 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -118.064995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.064995 (E_RNA) where: Base-Base interactions energy: -48.355 where: short stacking energy: -45.164 Base-Backbone interact. energy: 1.070 local terms energy: -70.780114 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 4.098 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -373.464480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.464480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.464480 (E_RNA) where: Base-Base interactions energy: -241.793 where: short stacking energy: -124.842 Base-Backbone interact. energy: 1.121 local terms energy: -132.792012 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -368.796366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796366 (E_RNA) where: Base-Base interactions energy: -250.050 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.301 local terms energy: -118.445957 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -368.918008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.918008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918008 (E_RNA) where: Base-Base interactions energy: -241.344 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.112 local terms energy: -127.461812 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.346 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -315.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.137721 (E_RNA) where: Base-Base interactions energy: -199.735 where: short stacking energy: -114.327 Base-Backbone interact. energy: -0.042 local terms energy: -115.361240 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -291.309286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.309286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.309286 (E_RNA) where: Base-Base interactions energy: -173.380 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.264 local terms energy: -117.665127 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -262.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.443484 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.068 local terms energy: -111.172584 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -164.810655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.810655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.810655 (E_RNA) where: Base-Base interactions energy: -78.067 where: short stacking energy: -54.878 Base-Backbone interact. energy: 1.673 local terms energy: -88.417337 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -133.744606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.744606 (E_RNA) where: Base-Base interactions energy: -46.826 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.283 local terms energy: -86.636113 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -19.157 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -126.157992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.157992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.157992 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -48.291 Base-Backbone interact. energy: -0.324 local terms energy: -75.834692 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -5.909 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -119.474473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.474473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.474473 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.102 local terms energy: -80.222970 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -374.719127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719127 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.779 local terms energy: -132.605527 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.175 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -365.186757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.186757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186757 (E_RNA) where: Base-Base interactions energy: -236.787 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.151 local terms energy: -128.248560 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -378.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.882250 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.085 local terms energy: -128.234891 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -327.770500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.770500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.770500 (E_RNA) where: Base-Base interactions energy: -208.921 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.322 local terms energy: -118.527774 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -287.999417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.999417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.999417 (E_RNA) where: Base-Base interactions energy: -175.988 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.560 local terms energy: -111.452182 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.694 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -294.304837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.304837 (E_RNA) where: Base-Base interactions energy: -180.461 where: short stacking energy: -102.642 Base-Backbone interact. energy: -1.713 local terms energy: -112.131375 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -141.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.007531 (E_RNA) where: Base-Base interactions energy: -61.021 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.159 local terms energy: -79.827257 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -140.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.577891 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -39.921 Base-Backbone interact. energy: -1.121 local terms energy: -79.212489 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -143.168952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.168952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.168952 (E_RNA) where: Base-Base interactions energy: -60.447 where: short stacking energy: -58.248 Base-Backbone interact. energy: -0.320 local terms energy: -82.402535 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -148.413046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.413046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.413046 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.944 local terms energy: -81.948346 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -5.362 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -370.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.767463 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.351 local terms energy: -127.052981 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -359.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527940 (E_RNA) where: Base-Base interactions energy: -231.374 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.295 local terms energy: -127.859738 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -32.371 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -376.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.654509 (E_RNA) where: Base-Base interactions energy: -246.259 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.295 local terms energy: -130.100981 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.791 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -325.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.710132 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.458 local terms energy: -126.367739 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -35.955 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -289.304994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.304994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.304994 (E_RNA) where: Base-Base interactions energy: -180.560 where: short stacking energy: -102.024 Base-Backbone interact. energy: -1.502 local terms energy: -107.242642 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -270.792635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.792635 (E_RNA) where: Base-Base interactions energy: -163.064 where: short stacking energy: -95.978 Base-Backbone interact. energy: -1.074 local terms energy: -106.654019 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -23.302 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -169.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.690239 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.195 local terms energy: -99.404401 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -141.712690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.712690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.712690 (E_RNA) where: Base-Base interactions energy: -59.209 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.677 local terms energy: -81.826456 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -139.541004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541004 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -49.178 Base-Backbone interact. energy: -0.315 local terms energy: -72.297755 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -126.414442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.414442 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -43.828 Base-Backbone interact. energy: 0.296 local terms energy: -80.283645 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -399.101417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101417 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.023 local terms energy: -132.280535 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -365.647873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.647873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647873 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.661 local terms energy: -131.000288 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -380.217968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217968 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.399 local terms energy: -122.347159 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.113 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -308.280542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.280542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.280542 (E_RNA) where: Base-Base interactions energy: -187.475 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.698 local terms energy: -120.107664 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -281.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.509134 (E_RNA) where: Base-Base interactions energy: -175.048 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.366 local terms energy: -106.094566 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -294.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430038 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.195 local terms energy: -112.212770 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -153.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.468948 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -54.838 Base-Backbone interact. energy: -1.216 local terms energy: -86.682457 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -142.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.555823 (E_RNA) where: Base-Base interactions energy: -50.907 where: short stacking energy: -45.696 Base-Backbone interact. energy: 1.075 local terms energy: -92.724374 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -133.491469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.491469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.491469 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -41.445 Base-Backbone interact. energy: -0.200 local terms energy: -85.192781 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.698 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -113.337524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337524 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -32.728 Base-Backbone interact. energy: 0.291 local terms energy: -77.107693 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -376.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.814346 (E_RNA) where: Base-Base interactions energy: -248.629 where: short stacking energy: -124.495 Base-Backbone interact. energy: 0.231 local terms energy: -128.416871 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -35.356 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -385.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.943385 (E_RNA) where: Base-Base interactions energy: -249.155 where: short stacking energy: -131.622 Base-Backbone interact. energy: 0.205 local terms energy: -136.993978 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -374.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716062 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -114.067 Base-Backbone interact. energy: 0.811 local terms energy: -131.211895 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -37.420 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -327.949129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.949129 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.014 local terms energy: -121.405701 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -265.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778189 (E_RNA) where: Base-Base interactions energy: -155.253 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.747 local terms energy: -109.778199 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -276.465495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.465495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.465495 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.482 local terms energy: -106.742196 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -161.261446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.261446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.261446 (E_RNA) where: Base-Base interactions energy: -61.445 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.796 local terms energy: -99.019884 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -138.468608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.468608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.468608 (E_RNA) where: Base-Base interactions energy: -53.833 where: short stacking energy: -49.135 Base-Backbone interact. energy: -0.537 local terms energy: -84.098054 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -134.078177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.078177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.078177 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -42.426 Base-Backbone interact. energy: -1.133 local terms energy: -85.036565 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -18.938 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -117.401897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.401897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.401897 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -30.264 Base-Backbone interact. energy: -1.142 local terms energy: -80.961878 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: 4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -388.724319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.724319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.724319 (E_RNA) where: Base-Base interactions energy: -257.281 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.408 local terms energy: -131.034697 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -388.354501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354501 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.189 local terms energy: -131.630566 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -37.453 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: 1.000000 Total energy: -361.287685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.287685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.287685 (E_RNA) where: Base-Base interactions energy: -234.776 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.227 local terms energy: -126.285376 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -301.576442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.576442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576442 (E_RNA) where: Base-Base interactions energy: -173.694 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.430 local terms energy: -127.452430 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -313.379372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379372 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.053 local terms energy: -117.986624 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -266.564021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.564021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.564021 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -85.234 Base-Backbone interact. energy: -0.148 local terms energy: -106.006052 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -158.326739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.326739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.326739 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -50.278 Base-Backbone interact. energy: -0.320 local terms energy: -95.380911 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -133.929986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.929986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.929986 (E_RNA) where: Base-Base interactions energy: -51.451 where: short stacking energy: -47.068 Base-Backbone interact. energy: -0.656 local terms energy: -81.822698 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -117.809747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.809747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.809747 (E_RNA) where: Base-Base interactions energy: -41.583 where: short stacking energy: -38.935 Base-Backbone interact. energy: 0.401 local terms energy: -76.627913 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -121.502403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.502403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.502403 (E_RNA) where: Base-Base interactions energy: -55.937 where: short stacking energy: -55.937 Base-Backbone interact. energy: -0.155 local terms energy: -65.410168 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -5.699 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -378.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.868977 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.152 local terms energy: -130.955391 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -382.707137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707137 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -104.508 Base-Backbone interact. energy: 0.185 local terms energy: -132.042020 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -347.756878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.756878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.756878 (E_RNA) where: Base-Base interactions energy: -224.479 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.179 local terms energy: -123.098628 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -29.939 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -289.676082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676082 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.318 local terms energy: -106.498932 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -19.100 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -299.058469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.058469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058469 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.176 local terms energy: -104.794686 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -28.559 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -286.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.632148 (E_RNA) where: Base-Base interactions energy: -175.380 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.054 local terms energy: -111.198166 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -146.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.078615 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -48.757 Base-Backbone interact. energy: -0.397 local terms energy: -82.855467 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -130.935466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.935466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.935466 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.146 local terms energy: -77.899934 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -122.875971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.875971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.875971 (E_RNA) where: Base-Base interactions energy: -55.616 where: short stacking energy: -45.997 Base-Backbone interact. energy: -0.661 local terms energy: -66.598285 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -7.897 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -126.725295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.725295 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -42.438 Base-Backbone interact. energy: 0.309 local terms energy: -80.737324 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -376.610803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.610803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.610803 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.411 local terms energy: -132.033985 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -38.115 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -376.151125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.151125 (E_RNA) where: Base-Base interactions energy: -244.339 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.001 local terms energy: -131.811487 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -363.605017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.605017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605017 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -119.348 Base-Backbone interact. energy: 3.244 local terms energy: -124.326462 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -281.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.619110 (E_RNA) where: Base-Base interactions energy: -177.070 where: short stacking energy: -92.798 Base-Backbone interact. energy: -0.584 local terms energy: -103.964996 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -20.471 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -302.297270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.297270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.297270 (E_RNA) where: Base-Base interactions energy: -186.408 where: short stacking energy: -98.337 Base-Backbone interact. energy: -0.296 local terms energy: -115.592973 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -257.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.223002 (E_RNA) where: Base-Base interactions energy: -153.406 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.894 local terms energy: -102.923175 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -147.736183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.736183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.736183 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -52.078 Base-Backbone interact. energy: -0.247 local terms energy: -80.379429 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -132.854727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.854727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.854727 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -48.453 Base-Backbone interact. energy: 0.403 local terms energy: -82.959997 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -126.738731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.738731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.738731 (E_RNA) where: Base-Base interactions energy: -42.895 where: short stacking energy: -42.210 Base-Backbone interact. energy: 0.092 local terms energy: -83.935820 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.244 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -143.544995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.544995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.544995 (E_RNA) where: Base-Base interactions energy: -67.929 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.648 local terms energy: -74.968278 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -2.459 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -387.300590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.300590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.300590 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.234 local terms energy: -129.955394 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -375.120443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120443 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.027 local terms energy: -123.811550 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -361.857842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857842 (E_RNA) where: Base-Base interactions energy: -231.512 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.057 local terms energy: -130.288821 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.607 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -289.225839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.225839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225839 (E_RNA) where: Base-Base interactions energy: -171.149 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.020 local terms energy: -118.056763 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -308.157275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.157275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157275 (E_RNA) where: Base-Base interactions energy: -192.464 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.983 local terms energy: -114.710685 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -24.480 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -266.557746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.557746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.557746 (E_RNA) where: Base-Base interactions energy: -152.909 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.581 local terms energy: -113.067796 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -23.559 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: 104 Temperature: 1.200000 Total energy: -155.539069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.539069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.539069 (E_RNA) where: Base-Base interactions energy: -66.165 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.112 local terms energy: -89.262405 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -139.215228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.215228 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -39.910 Base-Backbone interact. energy: -1.150 local terms energy: -82.783222 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -124.789158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.789158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.789158 (E_RNA) where: Base-Base interactions energy: -57.479 where: short stacking energy: -48.919 Base-Backbone interact. energy: -0.404 local terms energy: -66.906716 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -127.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.745900 (E_RNA) where: Base-Base interactions energy: -54.116 where: short stacking energy: -48.494 Base-Backbone interact. energy: 1.143 local terms energy: -74.773376 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -388.463921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463921 (E_RNA) where: Base-Base interactions energy: -255.089 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.293 local terms energy: -133.082067 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -36.864 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -364.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259314 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.154 local terms energy: -131.048622 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -366.170608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.170608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.170608 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.360 local terms energy: -130.020246 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -327.931418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931418 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.101 local terms energy: -129.597541 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -290.075339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.075339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.075339 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.211 local terms energy: -105.740252 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -257.920149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.920149 (E_RNA) where: Base-Base interactions energy: -161.943 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.866 local terms energy: -95.110808 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -147.793318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.793318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.793318 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.853 local terms energy: -93.438796 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -5.988 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -133.785790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.785790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.785790 (E_RNA) where: Base-Base interactions energy: -51.367 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.184 local terms energy: -82.235115 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -130.651290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.651290 (E_RNA) where: Base-Base interactions energy: -53.543 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.277 local terms energy: -76.831526 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -115.438238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.438238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.438238 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -41.283 Base-Backbone interact. energy: 0.630 local terms energy: -70.573343 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -380.347899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347899 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -121.007 Base-Backbone interact. energy: -1.327 local terms energy: -143.124955 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -395.167081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.167081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.167081 (E_RNA) where: Base-Base interactions energy: -254.013 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.889 local terms energy: -140.265117 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -372.822940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.822940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.822940 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.156 local terms energy: -130.827497 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -341.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.883080 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.287 local terms energy: -127.188905 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -277.760239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.760239 (E_RNA) where: Base-Base interactions energy: -170.076 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.631 local terms energy: -107.053220 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -258.860430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.860430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.860430 (E_RNA) where: Base-Base interactions energy: -154.190 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.155 local terms energy: -104.515601 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -162.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534963 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.591 local terms energy: -90.398679 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -161.541789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.541789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541789 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.234 local terms energy: -79.269030 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -138.123137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.123137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.123137 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.177 local terms energy: -81.452320 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -122.504790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.504790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.504790 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.475 local terms energy: -71.863759 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -381.962571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.962571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.962571 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.355 local terms energy: -138.713107 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.927 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -388.130016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.130016 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -116.440 Base-Backbone interact. energy: -1.971 local terms energy: -138.455718 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -364.778900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.778900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.778900 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.350 local terms energy: -121.652087 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -321.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.594385 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.129 local terms energy: -122.406334 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -272.772090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772090 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.489 local terms energy: -112.001693 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -20.140 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -274.156797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.156797 (E_RNA) where: Base-Base interactions energy: -168.435 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.010 local terms energy: -105.712008 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -138.994337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.994337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.994337 (E_RNA) where: Base-Base interactions energy: -57.442 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.514 local terms energy: -81.037538 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -139.473698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.473698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.473698 (E_RNA) where: Base-Base interactions energy: -70.865 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.668 local terms energy: -67.941060 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -2.932 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -137.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.690428 (E_RNA) where: Base-Base interactions energy: -54.713 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.281 local terms energy: -82.696193 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -121.386208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.386208 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -47.320 Base-Backbone interact. energy: 0.123 local terms energy: -70.935733 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -398.738062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.738062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.738062 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -106.070 Base-Backbone interact. energy: -1.139 local terms energy: -133.454153 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -35.034 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -368.793871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.793871 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.895 local terms energy: -133.036918 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -375.515173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.515173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.515173 (E_RNA) where: Base-Base interactions energy: -242.258 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.067 local terms energy: -133.190811 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -36.259 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -315.005310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.005310 (E_RNA) where: Base-Base interactions energy: -183.455 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.409 local terms energy: -131.141846 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -282.911908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.911908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911908 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.429 local terms energy: -118.739651 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -264.958151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958151 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.511 local terms energy: -103.569171 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -16.851 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -147.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.450131 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -50.990 Base-Backbone interact. energy: 1.724 local terms energy: -91.813434 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.283 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -137.180507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.180507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.180507 (E_RNA) where: Base-Base interactions energy: -47.130 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.593 local terms energy: -89.457045 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -132.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.291976 (E_RNA) where: Base-Base interactions energy: -63.449 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.304 local terms energy: -68.539167 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -128.718618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.718618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.718618 (E_RNA) where: Base-Base interactions energy: -54.200 where: short stacking energy: -36.139 Base-Backbone interact. energy: -0.615 local terms energy: -73.904099 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.356 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -390.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985389 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.289 local terms energy: -135.775561 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.295 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -374.774717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774717 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -114.783 Base-Backbone interact. energy: -1.461 local terms energy: -132.768251 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -362.595479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.595479 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.127 local terms energy: -122.090376 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -290.307568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.307568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.307568 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.208 local terms energy: -112.646208 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -21.882 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -312.547088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.547088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.547088 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.795 local terms energy: -125.787306 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -34.435 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -269.198302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.198302 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -83.612 Base-Backbone interact. energy: -0.086 local terms energy: -106.805958 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.647 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -142.329223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.329223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329223 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -62.223 Base-Backbone interact. energy: 0.086 local terms energy: -67.249636 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -137.690007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.690007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.690007 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -50.083 Base-Backbone interact. energy: -0.548 local terms energy: -72.116376 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -129.572401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.572401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.572401 (E_RNA) where: Base-Base interactions energy: -45.901 where: short stacking energy: -36.452 Base-Backbone interact. energy: 0.890 local terms energy: -84.561639 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -117.812660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812660 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -36.730 Base-Backbone interact. energy: -0.693 local terms energy: -65.692061 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -381.846526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.846526 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.890 local terms energy: -128.979848 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -382.698564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.698564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698564 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.037 local terms energy: -139.513908 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -352.159006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.159006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.159006 (E_RNA) where: Base-Base interactions energy: -224.273 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.034 local terms energy: -127.852019 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -287.175837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.175837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.175837 (E_RNA) where: Base-Base interactions energy: -168.654 where: short stacking energy: -99.581 Base-Backbone interact. energy: -1.900 local terms energy: -116.621608 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -22.585 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -309.688956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.688956 (E_RNA) where: Base-Base interactions energy: -197.200 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.334 local terms energy: -112.155038 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -261.291623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.291623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.291623 (E_RNA) where: Base-Base interactions energy: -158.951 where: short stacking energy: -78.019 Base-Backbone interact. energy: 0.607 local terms energy: -102.947785 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -138.436520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.436520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.436520 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -46.219 Base-Backbone interact. energy: -1.496 local terms energy: -76.335376 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -144.344747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.344747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.344747 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -48.402 Base-Backbone interact. energy: 2.305 local terms energy: -93.327559 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.745 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -124.983461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.983461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.983461 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -35.917 Base-Backbone interact. energy: -0.379 local terms energy: -77.777351 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: 5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -132.632658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.632658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.632658 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.517 local terms energy: -87.183583 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -379.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.320811 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.351 local terms energy: -138.048573 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -375.197614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.197614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.197614 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.003 local terms energy: -131.715056 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -34.070 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -361.054667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.054667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.054667 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.792 local terms energy: -128.623933 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -324.879050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.879050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.879050 (E_RNA) where: Base-Base interactions energy: -194.391 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.935 local terms energy: -129.552759 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -277.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.389726 (E_RNA) where: Base-Base interactions energy: -172.994 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.228 local terms energy: -104.167443 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -274.938835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.938835 (E_RNA) where: Base-Base interactions energy: -152.698 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.642 local terms energy: -121.598745 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -162.116409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.116409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.116409 (E_RNA) where: Base-Base interactions energy: -62.136 where: short stacking energy: -55.867 Base-Backbone interact. energy: -0.241 local terms energy: -99.739130 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -159.508963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.508963 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -34.063 Base-Backbone interact. energy: 0.531 local terms energy: -89.862813 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -142.575216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.575216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.575216 (E_RNA) where: Base-Base interactions energy: -51.438 where: short stacking energy: -40.298 Base-Backbone interact. energy: -1.226 local terms energy: -89.911482 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -122.993176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.993176 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.238 local terms energy: -77.517344 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -381.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.148861 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.077 local terms energy: -126.924601 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -385.159274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.159274 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -120.520 Base-Backbone interact. energy: -1.837 local terms energy: -135.664640 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -331.267865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.267865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.267865 (E_RNA) where: Base-Base interactions energy: -207.320 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.606 local terms energy: -123.341699 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -347.185562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.185562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.185562 (E_RNA) where: Base-Base interactions energy: -222.178 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.010 local terms energy: -124.998167 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -269.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.670786 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -86.637 Base-Backbone interact. energy: 1.106 local terms energy: -108.068742 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -18.185 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -266.022789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.022789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.022789 (E_RNA) where: Base-Base interactions energy: -168.263 where: short stacking energy: -88.246 Base-Backbone interact. energy: -1.034 local terms energy: -96.725995 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -214.867093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867093 (E_RNA) where: Base-Base interactions energy: -116.935 where: short stacking energy: -68.425 Base-Backbone interact. energy: 0.361 local terms energy: -98.292833 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -153.913020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.913020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.913020 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.557 local terms energy: -74.453949 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -129.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170980 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.193 local terms energy: -78.785613 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -126.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.330966 (E_RNA) where: Base-Base interactions energy: -36.922 where: short stacking energy: -37.222 Base-Backbone interact. energy: 1.023 local terms energy: -90.431780 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -372.540626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540626 (E_RNA) where: Base-Base interactions energy: -235.807 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.030 local terms energy: -136.703642 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -377.280557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280557 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.017 local terms energy: -130.872830 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -318.674584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.674584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.674584 (E_RNA) where: Base-Base interactions energy: -206.990 where: short stacking energy: -107.882 Base-Backbone interact. energy: -1.407 local terms energy: -110.278543 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -336.453293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453293 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.811 local terms energy: -127.021601 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -285.416512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.416512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.416512 (E_RNA) where: Base-Base interactions energy: -161.284 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.981 local terms energy: -123.151679 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -260.251877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.251877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.251877 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.155 local terms energy: -105.091003 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -202.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.424008 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.446 local terms energy: -74.367694 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -137.544818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.544818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.544818 (E_RNA) where: Base-Base interactions energy: -54.400 where: short stacking energy: -51.337 Base-Backbone interact. energy: 0.661 local terms energy: -83.805690 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -132.398305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398305 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.156 local terms energy: -82.344250 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -132.339194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.339194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.339194 (E_RNA) where: Base-Base interactions energy: -44.503 where: short stacking energy: -43.567 Base-Backbone interact. energy: 0.546 local terms energy: -88.382200 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -382.681839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681839 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.191 local terms energy: -122.607883 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -374.946746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.946746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946746 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.250 local terms energy: -139.092339 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -348.035374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.035374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.035374 (E_RNA) where: Base-Base interactions energy: -216.333 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.763 local terms energy: -130.939649 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -35.405 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -329.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.094737 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.432 local terms energy: -123.167988 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -32.381 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -285.746151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.746151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.746151 (E_RNA) where: Base-Base interactions energy: -173.852 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.073 local terms energy: -111.821025 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -20.612 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -297.944751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.944751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.944751 (E_RNA) where: Base-Base interactions energy: -188.062 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.021 local terms energy: -109.861235 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -141.127560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.127560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.127560 (E_RNA) where: Base-Base interactions energy: -61.606 where: short stacking energy: -58.554 Base-Backbone interact. energy: 1.089 local terms energy: -80.610074 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -214.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.693516 (E_RNA) where: Base-Base interactions energy: -116.149 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.103 local terms energy: -98.441557 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -139.068980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.068980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.068980 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -39.042 Base-Backbone interact. energy: -0.567 local terms energy: -87.048791 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -129.593741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.593741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.593741 (E_RNA) where: Base-Base interactions energy: -52.217 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.173 local terms energy: -77.203334 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -395.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.278980 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -125.988 Base-Backbone interact. energy: -0.281 local terms energy: -140.343398 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -373.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817696 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.055 local terms energy: -127.988685 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -34.453 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: 115 Temperature: 1.000000 Total energy: -340.581301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.581301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.581301 (E_RNA) where: Base-Base interactions energy: -219.369 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.013 local terms energy: -121.199320 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.472 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -317.554767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.554767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.554767 (E_RNA) where: Base-Base interactions energy: -195.893 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.126 local terms energy: -121.535554 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -36.428 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -275.414723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414723 (E_RNA) where: Base-Base interactions energy: -165.410 where: short stacking energy: -83.510 Base-Backbone interact. energy: 1.353 local terms energy: -111.357865 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -276.057149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.057149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.057149 (E_RNA) where: Base-Base interactions energy: -169.023 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.885 local terms energy: -106.149120 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -137.578076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.578076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.578076 (E_RNA) where: Base-Base interactions energy: -51.096 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.282 local terms energy: -86.199433 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -224.861756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.861756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.861756 (E_RNA) where: Base-Base interactions energy: -122.962 where: short stacking energy: -67.913 Base-Backbone interact. energy: -1.844 local terms energy: -100.056162 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.963 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -135.360701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.360701 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -54.046 Base-Backbone interact. energy: -1.452 local terms energy: -72.050022 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -116.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.665037 (E_RNA) where: Base-Base interactions energy: -51.708 where: short stacking energy: -47.845 Base-Backbone interact. energy: -1.581 local terms energy: -63.376271 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 0.861 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: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -363.608833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.608833 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.105 local terms energy: -123.749036 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -387.173831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.173831 (E_RNA) where: Base-Base interactions energy: -254.305 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.010 local terms energy: -132.858458 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -346.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063973 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.541 local terms energy: -121.597830 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -314.719267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.719267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.719267 (E_RNA) where: Base-Base interactions energy: -205.459 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.423 local terms energy: -108.837539 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -27.784 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -282.074243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.074243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.074243 (E_RNA) where: Base-Base interactions energy: -179.035 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.534 local terms energy: -102.505299 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -24.260 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -281.356076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.356076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.356076 (E_RNA) where: Base-Base interactions energy: -170.212 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.204 local terms energy: -110.939919 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -224.245405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245405 (E_RNA) where: Base-Base interactions energy: -128.881 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.185 local terms energy: -95.178533 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -15.592 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -140.790358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.790358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.790358 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.788 local terms energy: -87.626765 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -131.599035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.599035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.599035 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.989 local terms energy: -66.140809 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -115.443427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.443427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.443427 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -38.772 Base-Backbone interact. energy: 3.575 local terms energy: -67.229714 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -373.996635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.996635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.996635 (E_RNA) where: Base-Base interactions energy: -242.441 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.424 local terms energy: -131.132083 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -378.985650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985650 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.576 local terms energy: -125.675047 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -345.447356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.447356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.447356 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.551 local terms energy: -109.930052 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -307.395637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.395637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.395637 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.338 local terms energy: -125.572780 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -32.019 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -281.234493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.234493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234493 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.738 local terms energy: -113.696242 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -263.452715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.452715 (E_RNA) where: Base-Base interactions energy: -160.989 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.122 local terms energy: -102.341783 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -239.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.092286 (E_RNA) where: Base-Base interactions energy: -133.901 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.353 local terms energy: -104.838828 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -136.388795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.388795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.388795 (E_RNA) where: Base-Base interactions energy: -50.007 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.389 local terms energy: -85.993216 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -7.877 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -138.946258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.946258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.946258 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.244 local terms energy: -82.708297 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -129.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.920923 (E_RNA) where: Base-Base interactions energy: -45.823 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.624 local terms energy: -83.473747 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -371.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.628539 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.539 local terms energy: -128.238346 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -373.946387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946387 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.341 local terms energy: -133.927779 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.554 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -328.113376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.113376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.113376 (E_RNA) where: Base-Base interactions energy: -216.868 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.425 local terms energy: -110.821119 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -27.282 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -318.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972007 (E_RNA) where: Base-Base interactions energy: -195.183 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.942 local terms energy: -122.846694 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -30.354 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -287.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.895336 (E_RNA) where: Base-Base interactions energy: -162.298 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.233 local terms energy: -125.364024 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -296.994670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.994670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.994670 (E_RNA) where: Base-Base interactions energy: -190.480 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.991 local terms energy: -105.523680 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -249.300169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.300169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.300169 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.360 local terms energy: -95.319613 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -14.030 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -135.040519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.040519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.040519 (E_RNA) where: Base-Base interactions energy: -56.060 where: short stacking energy: -50.758 Base-Backbone interact. energy: 0.286 local terms energy: -79.266714 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -136.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.181633 (E_RNA) where: Base-Base interactions energy: -65.319 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.952 local terms energy: -69.911195 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -126.242841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.242841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.242841 (E_RNA) where: Base-Base interactions energy: -42.950 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.461 local terms energy: -82.832426 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: 1.967 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -385.519171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.519171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.519171 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.409 local terms energy: -140.156802 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -379.876576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876576 (E_RNA) where: Base-Base interactions energy: -245.942 where: short stacking energy: -116.676 Base-Backbone interact. energy: -1.064 local terms energy: -132.870628 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -339.111571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.111571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111571 (E_RNA) where: Base-Base interactions energy: -225.162 where: short stacking energy: -118.817 Base-Backbone interact. energy: -1.038 local terms energy: -112.911364 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -26.061 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -307.345257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.345257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.345257 (E_RNA) where: Base-Base interactions energy: -199.119 where: short stacking energy: -107.187 Base-Backbone interact. energy: 0.850 local terms energy: -109.076808 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -283.438640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438640 (E_RNA) where: Base-Base interactions energy: -185.971 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.141 local terms energy: -97.327131 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -284.175282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.175282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.175282 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.048 local terms energy: -102.800686 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -18.620 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -249.089863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089863 (E_RNA) where: Base-Base interactions energy: -143.125 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.283 local terms energy: -105.681257 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -18.176 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: 119 Temperature: 1.250000 Total energy: -149.241764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241764 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -56.210 Base-Backbone interact. energy: 0.255 local terms energy: -80.376435 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -139.442536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.442536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.442536 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -33.271 Base-Backbone interact. energy: 0.596 local terms energy: -91.339708 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -118.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.660038 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.449 local terms energy: -73.394123 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: 1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -381.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233276 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.306 local terms energy: -122.710643 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -30.362 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -375.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469710 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.023 local terms energy: -126.968090 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -37.206 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -327.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845595 (E_RNA) where: Base-Base interactions energy: -203.910 where: short stacking energy: -102.303 Base-Backbone interact. energy: -1.350 local terms energy: -122.585497 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -312.289173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.289173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.289173 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.094 local terms energy: -115.127528 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -300.780047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.780047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.780047 (E_RNA) where: Base-Base interactions energy: -185.603 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.591 local terms energy: -114.586527 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -288.310600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.310600 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.555 local terms energy: -95.901281 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -242.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.827357 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.095 local terms energy: -102.733613 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -151.455123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455123 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -55.190 Base-Backbone interact. energy: 0.022 local terms energy: -80.945215 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -5.521 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -128.997475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.997475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.997475 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.439 local terms energy: -79.924346 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -120.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.080681 (E_RNA) where: Base-Base interactions energy: -39.891 where: short stacking energy: -33.861 Base-Backbone interact. energy: -1.046 local terms energy: -79.143549 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: 4.007 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -390.807460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807460 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.163 local terms energy: -143.212973 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.840 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -377.934994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.934994 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.211 local terms energy: -131.821315 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -340.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.257429 (E_RNA) where: Base-Base interactions energy: -225.543 where: short stacking energy: -122.463 Base-Backbone interact. energy: -1.131 local terms energy: -113.583041 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -298.078874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078874 (E_RNA) where: Base-Base interactions energy: -177.186 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.197 local terms energy: -120.695675 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -255.427921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.427921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.427921 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.059 local terms energy: -102.979982 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -316.914278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.914278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.914278 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.515 local terms energy: -121.422464 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -214.252002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252002 (E_RNA) where: Base-Base interactions energy: -122.438 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.844 local terms energy: -90.969354 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -139.439083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.439083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.439083 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -56.605 Base-Backbone interact. energy: 1.441 local terms energy: -84.274469 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -12.212 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -162.421086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.421086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.421086 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.681 local terms energy: -89.588838 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -114.013258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.013258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.013258 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.469 local terms energy: -67.185685 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -393.387811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.387811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387811 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -124.774 Base-Backbone interact. energy: -1.249 local terms energy: -136.483003 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.038 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -374.380948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380948 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.493 local terms energy: -138.770763 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -334.847746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.847746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.847746 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -116.901 Base-Backbone interact. energy: -1.212 local terms energy: -116.327512 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -309.000295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000295 (E_RNA) where: Base-Base interactions energy: -195.882 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.671 local terms energy: -112.447287 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -29.322 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: 122 Temperature: 1.100000 Total energy: -339.081966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.081966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081966 (E_RNA) where: Base-Base interactions energy: -229.844 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.387 local terms energy: -108.851364 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -252.355966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.355966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.355966 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.368 local terms energy: -106.618314 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -241.213224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.213224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213224 (E_RNA) where: Base-Base interactions energy: -147.410 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.847 local terms energy: -92.955565 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -11.751 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -131.185787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.185787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.185787 (E_RNA) where: Base-Base interactions energy: -47.633 where: short stacking energy: -44.855 Base-Backbone interact. energy: 0.200 local terms energy: -83.753408 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -160.689281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.689281 (E_RNA) where: Base-Base interactions energy: -90.427 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.371 local terms energy: -69.891800 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -140.103899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.103899 (E_RNA) where: Base-Base interactions energy: -67.726 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.228 local terms energy: -72.149413 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: 1.804 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -399.944719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.944719 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.676 local terms energy: -138.793630 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -365.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560909 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.185 local terms energy: -135.805924 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -375.399223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.399223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.399223 (E_RNA) where: Base-Base interactions energy: -251.673 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.267 local terms energy: -123.992742 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -362.864433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.864433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.864433 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.188 local terms energy: -120.701643 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -299.263628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.263628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.263628 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -86.116 Base-Backbone interact. energy: -0.188 local terms energy: -110.307827 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -267.163998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.163998 (E_RNA) where: Base-Base interactions energy: -161.772 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.298 local terms energy: -105.094254 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -188.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.027943 (E_RNA) where: Base-Base interactions energy: -86.531 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.239 local terms energy: -101.258093 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -135.554082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.554082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.554082 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.450 local terms energy: -74.935350 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -128.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.163737 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -28.730 Base-Backbone interact. energy: 0.150 local terms energy: -89.215242 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -109.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.054148 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -38.141 Base-Backbone interact. energy: 2.244 local terms energy: -58.399746 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: 2.305 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: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -375.236864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236864 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -134.227 Base-Backbone interact. energy: 0.054 local terms energy: -129.270187 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -34.844 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -379.955572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.955572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955572 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.722 local terms energy: -136.499261 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -32.926 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -369.626224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.626224 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.959 local terms energy: -124.977192 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.119 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -340.303969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.303969 (E_RNA) where: Base-Base interactions energy: -219.608 where: short stacking energy: -108.631 Base-Backbone interact. energy: 0.894 local terms energy: -121.590056 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -278.170273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.170273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.170273 (E_RNA) where: Base-Base interactions energy: -162.525 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.203 local terms energy: -115.442172 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -288.432985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.432985 (E_RNA) where: Base-Base interactions energy: -180.512 where: short stacking energy: -90.705 Base-Backbone interact. energy: 0.355 local terms energy: -108.275141 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -152.260690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.260690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.260690 (E_RNA) where: Base-Base interactions energy: -52.704 where: short stacking energy: -53.076 Base-Backbone interact. energy: -0.122 local terms energy: -99.434746 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -205.370030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.370030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.370030 (E_RNA) where: Base-Base interactions energy: -110.983 where: short stacking energy: -61.298 Base-Backbone interact. energy: -0.245 local terms energy: -94.141760 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -132.040753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.040753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.040753 (E_RNA) where: Base-Base interactions energy: -59.791 where: short stacking energy: -46.701 Base-Backbone interact. energy: -1.005 local terms energy: -71.245278 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -6.960 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -127.559653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.559653 (E_RNA) where: Base-Base interactions energy: -61.801 where: short stacking energy: -41.078 Base-Backbone interact. energy: 1.216 local terms energy: -66.975293 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -386.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717385 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.688 local terms energy: -126.940144 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.498 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -374.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481304 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -107.186 Base-Backbone interact. energy: -1.855 local terms energy: -129.894875 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -371.875453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.875453 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.001 local terms energy: -119.716515 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -341.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.378026 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.998 local terms energy: -118.384663 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -31.289 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -277.622523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.622523 (E_RNA) where: Base-Base interactions energy: -164.998 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.658 local terms energy: -111.966618 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -17.857 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -311.754647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.754647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754647 (E_RNA) where: Base-Base interactions energy: -192.197 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.427 local terms energy: -119.131067 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -160.322691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.322691 (E_RNA) where: Base-Base interactions energy: -69.342 where: short stacking energy: -48.575 Base-Backbone interact. energy: -1.032 local terms energy: -89.948612 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -5.484 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -215.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.323198 (E_RNA) where: Base-Base interactions energy: -121.557 where: short stacking energy: -68.845 Base-Backbone interact. energy: -0.569 local terms energy: -93.197242 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -142.333895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.333895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.333895 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -44.195 Base-Backbone interact. energy: -1.469 local terms energy: -93.480922 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -123.037724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.037724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.037724 (E_RNA) where: Base-Base interactions energy: -47.177 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.132 local terms energy: -75.728333 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -397.935474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.935474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.935474 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -130.326 Base-Backbone interact. energy: 0.965 local terms energy: -137.749432 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.565 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -360.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.858706 (E_RNA) where: Base-Base interactions energy: -237.351 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.230 local terms energy: -123.277688 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -33.734 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -368.084455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084455 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.114 local terms energy: -122.761601 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.618 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -358.128828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.128828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.128828 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.608 local terms energy: -121.515973 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -324.489766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489766 (E_RNA) where: Base-Base interactions energy: -200.881 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.066 local terms energy: -123.543454 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.144 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -264.592523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592523 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.300 local terms energy: -108.243792 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -237.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.351741 (E_RNA) where: Base-Base interactions energy: -143.718 where: short stacking energy: -74.904 Base-Backbone interact. energy: -0.958 local terms energy: -92.676018 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -14.963 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -164.631053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.631053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.631053 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -42.998 Base-Backbone interact. energy: -1.439 local terms energy: -75.696608 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -133.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137916 (E_RNA) where: Base-Base interactions energy: -50.361 where: short stacking energy: -47.386 Base-Backbone interact. energy: -0.087 local terms energy: -82.689819 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.110853 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.988 local terms energy: -55.286976 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: 9.707 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -381.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.982093 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.750 local terms energy: -124.409672 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -378.913110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.913110 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.008 local terms energy: -127.914524 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -359.412409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.412409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412409 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.436 local terms energy: -119.969715 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -331.679096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.679096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679096 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.328 local terms energy: -113.760517 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -285.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.455783 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -98.047 Base-Backbone interact. energy: -0.885 local terms energy: -120.344559 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -277.901028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.901028 (E_RNA) where: Base-Base interactions energy: -169.402 where: short stacking energy: -89.827 Base-Backbone interact. energy: -1.301 local terms energy: -107.197884 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -267.891746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891746 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.635 local terms energy: -105.611281 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -132.079164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.079164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.079164 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -36.496 Base-Backbone interact. energy: 0.584 local terms energy: -86.712181 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -151.815451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.815451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815451 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.814 local terms energy: -72.355133 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -2.496 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -119.442411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.442411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.442411 (E_RNA) where: Base-Base interactions energy: -39.175 where: short stacking energy: -33.982 Base-Backbone interact. energy: -2.115 local terms energy: -78.152767 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -397.142607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.142607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.142607 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.325 local terms energy: -128.988622 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -384.242627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242627 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.095 local terms energy: -126.597839 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.517 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -355.742311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.742311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742311 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.002 local terms energy: -121.309006 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -33.833 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: 128 Temperature: 1.050000 Total energy: -322.282770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.282770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.282770 (E_RNA) where: Base-Base interactions energy: -207.571 where: short stacking energy: -116.996 Base-Backbone interact. energy: 0.052 local terms energy: -114.763552 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.351 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -284.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.049958 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.196 local terms energy: -107.198823 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -257.998216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.998216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.998216 (E_RNA) where: Base-Base interactions energy: -159.574 where: short stacking energy: -72.416 Base-Backbone interact. energy: 1.071 local terms energy: -99.495852 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -14.712 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -256.472663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.472663 (E_RNA) where: Base-Base interactions energy: -154.790 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.095 local terms energy: -101.587699 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -121.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.457286 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.363 local terms energy: -70.577619 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -134.204698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.204698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.204698 (E_RNA) where: Base-Base interactions energy: -56.352 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.170 local terms energy: -77.682645 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -8.697 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -134.903516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.903516 (E_RNA) where: Base-Base interactions energy: -59.139 where: short stacking energy: -36.986 Base-Backbone interact. energy: 1.064 local terms energy: -76.828833 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -15.055 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -407.212042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.212042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.212042 (E_RNA) where: Base-Base interactions energy: -276.549 where: short stacking energy: -112.991 Base-Backbone interact. energy: -1.925 local terms energy: -128.738186 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -34.366 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -372.626416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626416 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -120.154 Base-Backbone interact. energy: -0.709 local terms energy: -139.884164 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -376.043567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043567 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.247 local terms energy: -128.396065 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -348.386846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.386846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.386846 (E_RNA) where: Base-Base interactions energy: -221.774 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.505 local terms energy: -126.107750 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -305.009145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.009145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.009145 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.947 local terms energy: -112.566035 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -13.889 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -275.644549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.644549 (E_RNA) where: Base-Base interactions energy: -170.010 where: short stacking energy: -80.127 Base-Backbone interact. energy: -0.953 local terms energy: -104.681209 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -247.721679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.721679 (E_RNA) where: Base-Base interactions energy: -148.041 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.325 local terms energy: -99.356166 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -162.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.238507 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -65.799 Base-Backbone interact. energy: 1.219 local terms energy: -81.718103 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -118.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.701825 (E_RNA) where: Base-Base interactions energy: -49.787 where: short stacking energy: -43.610 Base-Backbone interact. energy: 1.243 local terms energy: -70.157976 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -120.401909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.401909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.401909 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -46.223 Base-Backbone interact. energy: -0.623 local terms energy: -70.934906 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -15.459 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -397.131025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131025 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.265 local terms energy: -131.581436 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -376.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.972921 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -115.719 Base-Backbone interact. energy: -1.100 local terms energy: -125.179354 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -370.384827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384827 (E_RNA) where: Base-Base interactions energy: -243.589 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.685 local terms energy: -126.110234 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.238 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -348.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630653 (E_RNA) where: Base-Base interactions energy: -220.184 where: short stacking energy: -102.972 Base-Backbone interact. energy: 0.973 local terms energy: -129.419403 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -292.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.307628 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.045 local terms energy: -115.939619 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -262.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.006744 (E_RNA) where: Base-Base interactions energy: -161.763 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.330 local terms energy: -99.914419 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -256.874141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.874141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.874141 (E_RNA) where: Base-Base interactions energy: -165.226 where: short stacking energy: -78.024 Base-Backbone interact. energy: -1.368 local terms energy: -90.279858 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -121.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.148238 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -35.185 Base-Backbone interact. energy: 0.275 local terms energy: -85.714344 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -126.000718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.000718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.000718 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -46.147 Base-Backbone interact. energy: 0.693 local terms energy: -79.829175 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -109.047501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.047501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.047501 (E_RNA) where: Base-Base interactions energy: -43.492 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.356 local terms energy: -65.198756 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -412.707024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707024 (E_RNA) where: Base-Base interactions energy: -273.000 where: short stacking energy: -131.926 Base-Backbone interact. energy: -1.401 local terms energy: -138.306076 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -34.967 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -376.421283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421283 (E_RNA) where: Base-Base interactions energy: -246.013 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.895 local terms energy: -129.512730 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -349.657219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.657219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.657219 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.658 local terms energy: -122.927312 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -312.593662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.593662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.593662 (E_RNA) where: Base-Base interactions energy: -193.616 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.123 local terms energy: -118.854908 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.955 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -286.996250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.996250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.996250 (E_RNA) where: Base-Base interactions energy: -180.568 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.186 local terms energy: -106.241643 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -276.629959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.629959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.629959 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -83.114 Base-Backbone interact. energy: -0.307 local terms energy: -107.591251 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -264.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672039 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -94.147 Base-Backbone interact. energy: 1.922 local terms energy: -92.248599 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -144.331156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.331156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.331156 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.363 local terms energy: -94.058009 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.261 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -139.869107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.869107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.869107 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -63.584 Base-Backbone interact. energy: 2.300 local terms energy: -77.883232 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -12.180 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -124.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.865258 (E_RNA) where: Base-Base interactions energy: -51.824 where: short stacking energy: -45.546 Base-Backbone interact. energy: 0.822 local terms energy: -73.862602 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -401.015550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.015550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.015550 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -112.701 Base-Backbone interact. energy: -1.890 local terms energy: -135.445080 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.453 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -381.014840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.014840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.014840 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -122.498 Base-Backbone interact. energy: -1.019 local terms energy: -126.309896 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.383 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -352.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.782045 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.085 local terms energy: -121.917161 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -34.409 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: 132 Temperature: 1.050000 Total energy: -319.233532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.233532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.233532 (E_RNA) where: Base-Base interactions energy: -197.486 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.102 local terms energy: -121.644923 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -285.205820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.205820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205820 (E_RNA) where: Base-Base interactions energy: -178.299 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.818 local terms energy: -106.088993 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -24.765 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -283.618866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618866 (E_RNA) where: Base-Base interactions energy: -168.182 where: short stacking energy: -104.699 Base-Backbone interact. energy: 0.188 local terms energy: -115.625385 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -250.255759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.255759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.255759 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.543 local terms energy: -98.151902 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -187.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.168162 (E_RNA) where: Base-Base interactions energy: -103.578 where: short stacking energy: -58.546 Base-Backbone interact. energy: -0.518 local terms energy: -83.072588 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -124.830342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.830342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.830342 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.253 local terms energy: -80.539253 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -20.395 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -117.676744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.676744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.676744 (E_RNA) where: Base-Base interactions energy: -49.321 where: short stacking energy: -43.555 Base-Backbone interact. energy: 0.915 local terms energy: -69.270793 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: 0.476 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -411.139420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.139420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.139420 (E_RNA) where: Base-Base interactions energy: -269.633 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.438 local terms energy: -141.068539 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -357.250709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.250709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.250709 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -116.877 Base-Backbone interact. energy: -0.454 local terms energy: -125.987538 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -374.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745733 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -113.942 Base-Backbone interact. energy: -2.787 local terms energy: -127.503979 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -310.612012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.612012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.612012 (E_RNA) where: Base-Base interactions energy: -181.389 where: short stacking energy: -97.621 Base-Backbone interact. energy: -1.381 local terms energy: -127.842515 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -287.423713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.423713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.423713 (E_RNA) where: Base-Base interactions energy: -178.040 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.172 local terms energy: -109.210925 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -265.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.259449 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -87.694 Base-Backbone interact. energy: 0.672 local terms energy: -101.319857 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -235.364534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.364534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.364534 (E_RNA) where: Base-Base interactions energy: -140.363 where: short stacking energy: -64.061 Base-Backbone interact. energy: 2.123 local terms energy: -97.124509 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -206.894092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.894092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894092 (E_RNA) where: Base-Base interactions energy: -113.057 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.344 local terms energy: -93.493743 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -132.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.525071 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.223 local terms energy: -82.868353 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -145.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.017716 (E_RNA) where: Base-Base interactions energy: -61.718 where: short stacking energy: -37.045 Base-Backbone interact. energy: -1.498 local terms energy: -81.801444 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -389.895725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.895725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895725 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.109 local terms energy: -123.528669 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -35.083 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -375.312130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312130 (E_RNA) where: Base-Base interactions energy: -243.067 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.435 local terms energy: -131.810851 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -393.092208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092208 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.894 local terms energy: -130.191371 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -315.533279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533279 (E_RNA) where: Base-Base interactions energy: -192.725 where: short stacking energy: -103.686 Base-Backbone interact. energy: 0.446 local terms energy: -123.254411 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -257.351916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.351916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.351916 (E_RNA) where: Base-Base interactions energy: -152.742 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.282 local terms energy: -104.328222 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -17.856 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: 134 Temperature: 1.150000 Total energy: -282.997576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997576 (E_RNA) where: Base-Base interactions energy: -172.080 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.025 local terms energy: -110.892828 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -26.978 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -237.021413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.021413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021413 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -72.213 Base-Backbone interact. energy: -0.174 local terms energy: -103.471676 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -209.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.758966 (E_RNA) where: Base-Base interactions energy: -111.957 where: short stacking energy: -59.003 Base-Backbone interact. energy: 1.343 local terms energy: -99.145292 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -120.371358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.371358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371358 (E_RNA) where: Base-Base interactions energy: -50.561 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.856 local terms energy: -68.954431 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -123.673384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.673384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.673384 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.321 local terms energy: -72.230399 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.596 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -401.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.876724 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.966 local terms energy: -136.046227 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -385.789945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.789945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.789945 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.150 local terms energy: -133.384564 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -363.886962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.886962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.886962 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -107.407 Base-Backbone interact. energy: 0.338 local terms energy: -126.046091 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -297.128124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.128124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.128124 (E_RNA) where: Base-Base interactions energy: -194.344 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.238 local terms energy: -102.545524 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -265.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.506943 (E_RNA) where: Base-Base interactions energy: -160.519 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.042 local terms energy: -104.946590 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -237.834494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.834494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.834494 (E_RNA) where: Base-Base interactions energy: -138.003 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.214 local terms energy: -99.617898 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -17.302 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -271.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277348 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.006 local terms energy: -101.532886 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -24.164 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -128.087054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087054 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -53.470 Base-Backbone interact. energy: -0.251 local terms energy: -72.980540 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -7.037 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -135.461994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.461994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.461994 (E_RNA) where: Base-Base interactions energy: -61.234 where: short stacking energy: -51.196 Base-Backbone interact. energy: -0.628 local terms energy: -73.599919 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -1.430 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -150.095873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.095873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.095873 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -47.819 Base-Backbone interact. energy: -1.407 local terms energy: -91.681512 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -400.679131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.679131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.679131 (E_RNA) where: Base-Base interactions energy: -274.426 where: short stacking energy: -124.573 Base-Backbone interact. energy: 0.053 local terms energy: -126.305759 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -381.238687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.238687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.238687 (E_RNA) where: Base-Base interactions energy: -244.837 where: short stacking energy: -116.421 Base-Backbone interact. energy: -1.188 local terms energy: -135.214422 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -33.499 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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -302.388486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.388486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.388486 (E_RNA) where: Base-Base interactions energy: -181.682 where: short stacking energy: -97.230 Base-Backbone interact. energy: -1.160 local terms energy: -119.546623 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -339.484318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.484318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.484318 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -111.642 Base-Backbone interact. energy: -1.790 local terms energy: -115.450017 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -272.644689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.644689 (E_RNA) where: Base-Base interactions energy: -169.523 where: short stacking energy: -75.871 Base-Backbone interact. energy: 0.197 local terms energy: -103.318845 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -254.213544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.213544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.213544 (E_RNA) where: Base-Base interactions energy: -151.629 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.329 local terms energy: -102.255380 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -16.349 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -266.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.912359 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -85.199 Base-Backbone interact. energy: 0.072 local terms energy: -84.147896 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -138.402658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.402658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.402658 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.397 local terms energy: -77.359109 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -3.077 tors. eta vs tors. theta energy: -1.748 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -150.727167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.727167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727167 (E_RNA) where: Base-Base interactions energy: -66.921 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.597 local terms energy: -83.209231 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -146.173493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.173493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.173493 (E_RNA) where: Base-Base interactions energy: -57.110 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.758 local terms energy: -88.305568 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -407.115216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.115216 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.088 local terms energy: -132.218790 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -383.952207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.952207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.952207 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -125.190 Base-Backbone interact. energy: -2.632 local terms energy: -138.674999 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -335.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.485204 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.684 local terms energy: -139.100063 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -347.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.954536 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.493 local terms energy: -128.509468 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -275.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.678605 (E_RNA) where: Base-Base interactions energy: -164.518 where: short stacking energy: -85.417 Base-Backbone interact. energy: -0.075 local terms energy: -111.085600 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -20.741 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -251.779621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.779621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.779621 (E_RNA) where: Base-Base interactions energy: -152.676 where: short stacking energy: -84.420 Base-Backbone interact. energy: -1.313 local terms energy: -97.790269 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -17.287 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: 137 Temperature: 1.200000 Total energy: -277.666414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.666414 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.589 local terms energy: -100.991508 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -142.100171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.100171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.100171 (E_RNA) where: Base-Base interactions energy: -63.061 where: short stacking energy: -52.328 Base-Backbone interact. energy: -0.534 local terms energy: -78.505081 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -126.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345839 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.149 local terms energy: -82.356505 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -124.711078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.711078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.711078 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -42.874 Base-Backbone interact. energy: -1.041 local terms energy: -72.530263 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -399.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.487617 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -124.465 Base-Backbone interact. energy: -1.058 local terms energy: -126.027273 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -13.634 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -402.766673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.766673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.766673 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -127.838 Base-Backbone interact. energy: -1.830 local terms energy: -136.861967 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -36.964 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -322.455004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455004 (E_RNA) where: Base-Base interactions energy: -202.017 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.252 local terms energy: -120.186368 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -32.600 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -322.662149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.662149 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -114.973 Base-Backbone interact. energy: 0.113 local terms energy: -122.449803 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.351 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -303.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.314567 (E_RNA) where: Base-Base interactions energy: -179.250 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.761 local terms energy: -123.303779 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.357 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -256.005633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005633 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.303 local terms energy: -97.458602 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -308.286148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.286148 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -110.380 Base-Backbone interact. energy: 0.298 local terms energy: -110.030844 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -142.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.422302 (E_RNA) where: Base-Base interactions energy: -64.075 where: short stacking energy: -35.480 Base-Backbone interact. energy: 0.971 local terms energy: -79.318455 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -121.924186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.924186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.924186 (E_RNA) where: Base-Base interactions energy: -56.331 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.442 local terms energy: -65.151705 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -124.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.591964 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -42.736 Base-Backbone interact. energy: -0.094 local terms energy: -79.020719 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -394.964075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.964075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.964075 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.120 local terms energy: -126.403875 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -400.250472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.250472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.250472 (E_RNA) where: Base-Base interactions energy: -267.696 where: short stacking energy: -125.530 Base-Backbone interact. energy: 0.014 local terms energy: -132.568108 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -33.273 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -306.208612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.208612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.208612 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.071 local terms energy: -119.704549 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.857 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -299.115122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.115122 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -101.253 Base-Backbone interact. energy: -1.003 local terms energy: -109.313341 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -27.619 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: 139 Temperature: 1.100000 Total energy: -341.281368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.281368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.281368 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.433 local terms energy: -115.542587 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -297.212995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.212995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.212995 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.658 local terms energy: -108.658061 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -224.154765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154765 (E_RNA) where: Base-Base interactions energy: -127.160 where: short stacking energy: -68.129 Base-Backbone interact. energy: 2.123 local terms energy: -99.117497 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -14.716 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -148.374205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.374205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.374205 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.306 local terms energy: -80.635589 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -125.520078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520078 (E_RNA) where: Base-Base interactions energy: -56.454 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.283 local terms energy: -68.782856 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -117.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.181520 (E_RNA) where: Base-Base interactions energy: -43.155 where: short stacking energy: -38.297 Base-Backbone interact. energy: -1.157 local terms energy: -72.869501 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -409.114892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.114892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.114892 (E_RNA) where: Base-Base interactions energy: -268.845 where: short stacking energy: -125.801 Base-Backbone interact. energy: -2.355 local terms energy: -137.915730 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -388.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154657 (E_RNA) where: Base-Base interactions energy: -250.104 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.165 local terms energy: -137.885994 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -304.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.234849 (E_RNA) where: Base-Base interactions energy: -192.040 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.162 local terms energy: -112.032941 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -307.692456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.692456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.692456 (E_RNA) where: Base-Base interactions energy: -194.949 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.217 local terms energy: -112.527115 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -347.491511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.491511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.491511 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.024 local terms energy: -120.083095 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.721 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -297.870223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870223 (E_RNA) where: Base-Base interactions energy: -178.176 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.955 local terms energy: -118.739408 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -244.681319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.681319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.681319 (E_RNA) where: Base-Base interactions energy: -140.154 where: short stacking energy: -76.271 Base-Backbone interact. energy: -1.120 local terms energy: -103.407405 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -20.824 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -154.195994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.195994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.195994 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.140 local terms energy: -92.701195 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.991 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -123.229369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.229369 (E_RNA) where: Base-Base interactions energy: -57.874 where: short stacking energy: -51.253 Base-Backbone interact. energy: 0.409 local terms energy: -65.764324 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -1.029 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: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -116.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.746708 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.792 local terms energy: -72.676219 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -0.321 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -402.955597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.955597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.955597 (E_RNA) where: Base-Base interactions energy: -268.386 where: short stacking energy: -125.029 Base-Backbone interact. energy: -1.455 local terms energy: -133.114408 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.094 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -391.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.705446 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.846 local terms energy: -129.803655 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -314.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.274482 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.154 local terms energy: -127.485248 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -367.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.044988 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.907 local terms energy: -126.740565 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -283.690191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.690191 (E_RNA) where: Base-Base interactions energy: -167.049 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.306 local terms energy: -116.335417 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -288.497845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.497845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.497845 (E_RNA) where: Base-Base interactions energy: -179.924 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.310 local terms energy: -108.263987 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -244.079850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.079850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.079850 (E_RNA) where: Base-Base interactions energy: -153.513 where: short stacking energy: -81.572 Base-Backbone interact. energy: 0.741 local terms energy: -91.308230 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -147.100800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.100800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.100800 (E_RNA) where: Base-Base interactions energy: -70.697 where: short stacking energy: -45.573 Base-Backbone interact. energy: 2.377 local terms energy: -78.780977 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -131.965720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.965720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.965720 (E_RNA) where: Base-Base interactions energy: -60.837 where: short stacking energy: -47.787 Base-Backbone interact. energy: -0.732 local terms energy: -70.396474 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -117.856324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.856324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.856324 (E_RNA) where: Base-Base interactions energy: -53.992 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.311 local terms energy: -63.552792 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.838 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -410.102183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.102183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102183 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.824 local terms energy: -140.222037 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.795 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -388.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118237 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.128 local terms energy: -137.248099 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -326.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.738640 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -110.603 Base-Backbone interact. energy: -1.741 local terms energy: -116.666739 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -298.996412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.996412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.996412 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.105 local terms energy: -113.682989 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -27.873 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -322.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.248369 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.239 local terms energy: -125.348478 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.528 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -266.152399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.152399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.152399 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -87.550 Base-Backbone interact. energy: -1.646 local terms energy: -102.741352 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -255.771936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.771936 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.497 local terms energy: -95.035183 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -146.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.588125 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.228 local terms energy: -92.159341 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -129.597390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.597390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.597390 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.982 local terms energy: -70.789642 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -10.315 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.143524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.143524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.143524 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -30.454 Base-Backbone interact. energy: 3.307 local terms energy: -74.707637 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -398.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.642876 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -118.055 Base-Backbone interact. energy: 0.743 local terms energy: -138.662658 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -380.156581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156581 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.029 local terms energy: -125.143003 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -341.778617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.778617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.778617 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -112.325 Base-Backbone interact. energy: -1.971 local terms energy: -116.484921 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -320.264009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.264009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.264009 (E_RNA) where: Base-Base interactions energy: -198.607 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.790 local terms energy: -120.867140 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -299.753225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.753225 (E_RNA) where: Base-Base interactions energy: -185.591 where: short stacking energy: -106.449 Base-Backbone interact. energy: 0.028 local terms energy: -114.190992 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.646 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -275.496429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.496429 (E_RNA) where: Base-Base interactions energy: -166.926 where: short stacking energy: -86.775 Base-Backbone interact. energy: -1.524 local terms energy: -107.046518 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -21.689 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -231.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.163684 (E_RNA) where: Base-Base interactions energy: -137.982 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.560 local terms energy: -92.622316 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -127.833757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.833757 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -46.339 Base-Backbone interact. energy: -0.573 local terms energy: -75.509605 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -126.315181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.315181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.315181 (E_RNA) where: Base-Base interactions energy: -47.003 where: short stacking energy: -38.126 Base-Backbone interact. energy: -1.190 local terms energy: -78.122038 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: 3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -117.043162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.043162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.043162 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.420 local terms energy: -73.928843 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -1.409 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -409.951083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.951083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.951083 (E_RNA) where: Base-Base interactions energy: -274.448 where: short stacking energy: -124.040 Base-Backbone interact. energy: 0.058 local terms energy: -135.561163 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.985 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -389.749856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.749856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.749856 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.389 local terms energy: -129.985232 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -38.104 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -348.523765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.523765 (E_RNA) where: Base-Base interactions energy: -224.787 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.529 local terms energy: -123.207589 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.442 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -320.275154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.275154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275154 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -108.874 Base-Backbone interact. energy: -0.076 local terms energy: -116.577559 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -259.961313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.961313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.961313 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.737 local terms energy: -98.941848 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -17.817 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -272.502593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.502593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.502593 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.044 local terms energy: -99.691305 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -244.904757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.904757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.904757 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -81.926 Base-Backbone interact. energy: 0.080 local terms energy: -92.682672 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -132.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.150336 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.768 local terms energy: -83.111444 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -133.194413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.194413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.194413 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.111 local terms energy: -84.813658 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -125.288009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.288009 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -48.259 Base-Backbone interact. energy: -0.428 local terms energy: -74.825161 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -8.207 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -407.936102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.936102 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.996 local terms energy: -137.977150 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.321 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -388.185761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.185761 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.059 local terms energy: -135.937690 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -353.852497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.852497 (E_RNA) where: Base-Base interactions energy: -227.150 where: short stacking energy: -106.497 Base-Backbone interact. energy: -1.233 local terms energy: -125.469118 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.859 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -328.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.958234 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.600 local terms energy: -123.222131 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -37.046 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -261.126724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.126724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126724 (E_RNA) where: Base-Base interactions energy: -146.876 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.941 local terms energy: -113.309390 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -243.016266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.016266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.016266 (E_RNA) where: Base-Base interactions energy: -135.873 where: short stacking energy: -76.940 Base-Backbone interact. energy: 0.361 local terms energy: -107.504039 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -19.849 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -248.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.813785 (E_RNA) where: Base-Base interactions energy: -143.728 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.959 local terms energy: -104.126240 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -141.997357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.997357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.997357 (E_RNA) where: Base-Base interactions energy: -62.452 where: short stacking energy: -45.196 Base-Backbone interact. energy: -0.823 local terms energy: -78.722428 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -131.457872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.457872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.457872 (E_RNA) where: Base-Base interactions energy: -54.296 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.275 local terms energy: -76.886943 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -113.932667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.932667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.932667 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -39.486 Base-Backbone interact. energy: 0.547 local terms energy: -73.932714 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -390.413892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.413892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.413892 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.509 local terms energy: -114.907707 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -29.083 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -388.740158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.740158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740158 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -126.108 Base-Backbone interact. energy: -1.422 local terms energy: -125.686653 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -355.646830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.646830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.646830 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -111.378 Base-Backbone interact. energy: 0.100 local terms energy: -125.935432 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -322.784071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.784071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.784071 (E_RNA) where: Base-Base interactions energy: -209.129 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.003 local terms energy: -113.652088 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -226.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.700125 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.173 local terms energy: -95.474515 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -14.804 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -264.589268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.589268 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -90.330 Base-Backbone interact. energy: -1.516 local terms energy: -105.251132 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -243.650760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.650760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650760 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -75.569 Base-Backbone interact. energy: -1.803 local terms energy: -99.021624 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -20.592 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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -141.435078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.435078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.435078 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.362 local terms energy: -82.095351 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -129.324572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.324572 (E_RNA) where: Base-Base interactions energy: -51.621 where: short stacking energy: -48.148 Base-Backbone interact. energy: -2.728 local terms energy: -74.975205 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -3.876 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -125.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.090603 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.785 local terms energy: -74.983735 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -396.012190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.012190 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -118.383 Base-Backbone interact. energy: -2.359 local terms energy: -137.432781 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -359.559694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559694 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.002 local terms energy: -128.072144 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -387.075088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075088 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -122.369 Base-Backbone interact. energy: 0.352 local terms energy: -126.274458 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -20.418 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -315.239177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.239177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.239177 (E_RNA) where: Base-Base interactions energy: -191.660 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.309 local terms energy: -123.270236 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -226.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924796 (E_RNA) where: Base-Base interactions energy: -133.680 where: short stacking energy: -67.615 Base-Backbone interact. energy: 0.070 local terms energy: -93.315760 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -259.518441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.518441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.518441 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.208 local terms energy: -105.411897 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -253.533203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.533203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.533203 (E_RNA) where: Base-Base interactions energy: -154.346 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.075 local terms energy: -99.111883 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -130.995530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995530 (E_RNA) where: Base-Base interactions energy: -41.131 where: short stacking energy: -41.131 Base-Backbone interact. energy: -1.948 local terms energy: -87.916870 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -123.906919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.906919 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.061 local terms energy: -72.550820 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -125.701149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.701149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.701149 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -28.671 Base-Backbone interact. energy: 0.733 local terms energy: -83.868717 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -377.055023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.055023 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -127.387 Base-Backbone interact. energy: -1.167 local terms energy: -133.690098 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -388.411505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.411505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.411505 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -122.820 Base-Backbone interact. energy: 0.024 local terms energy: -125.637523 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -388.146346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.146346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.146346 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.381 local terms energy: -126.342123 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.163 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -331.174699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.174699 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.537 local terms energy: -124.454666 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -272.323353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.323353 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.270 local terms energy: -109.974625 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -17.475 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -225.912681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.912681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912681 (E_RNA) where: Base-Base interactions energy: -121.808 where: short stacking energy: -74.904 Base-Backbone interact. energy: 0.418 local terms energy: -104.523330 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.991 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -214.115907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115907 (E_RNA) where: Base-Base interactions energy: -117.141 where: short stacking energy: -62.015 Base-Backbone interact. energy: 0.423 local terms energy: -97.397832 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -12.071 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -151.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.427188 (E_RNA) where: Base-Base interactions energy: -61.502 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.807 local terms energy: -89.117634 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -125.452275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.452275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.452275 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -41.267 Base-Backbone interact. energy: 1.156 local terms energy: -81.980390 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -126.585460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.585460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.585460 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.969 local terms energy: -70.788026 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -374.593024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593024 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.185 local terms energy: -135.651638 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -391.616551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.616551 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.063 local terms energy: -127.334799 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -380.383870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383870 (E_RNA) where: Base-Base interactions energy: -244.596 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.534 local terms energy: -135.254347 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.078 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -306.684072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.684072 (E_RNA) where: Base-Base interactions energy: -194.790 where: short stacking energy: -99.969 Base-Backbone interact. energy: 1.637 local terms energy: -113.530758 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -20.137 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -298.172950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.172950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.172950 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -103.928 Base-Backbone interact. energy: -1.330 local terms energy: -121.327538 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -246.825662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825662 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.460 local terms energy: -100.495494 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -209.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.179502 (E_RNA) where: Base-Base interactions energy: -112.206 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.216 local terms energy: -96.756902 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -142.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.249002 (E_RNA) where: Base-Base interactions energy: -49.997 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.128 local terms energy: -92.124327 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -130.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.712926 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -43.179 Base-Backbone interact. energy: 1.135 local terms energy: -70.736654 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -8.003 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -124.195530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.195530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.195530 (E_RNA) where: Base-Base interactions energy: -43.153 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.183 local terms energy: -80.859327 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -0.707 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -392.491201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.491201 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.827 local terms energy: -134.615047 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -378.099905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.099905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.099905 (E_RNA) where: Base-Base interactions energy: -240.818 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.021 local terms energy: -137.261172 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -38.193 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -368.162406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.162406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.162406 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.942 local terms energy: -127.581940 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -34.732 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -319.668852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.668852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668852 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -107.431 Base-Backbone interact. energy: 0.487 local terms energy: -115.770870 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -16.544 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -248.721585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.721585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.721585 (E_RNA) where: Base-Base interactions energy: -156.481 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.297 local terms energy: -91.942915 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -280.496424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.496424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.496424 (E_RNA) where: Base-Base interactions energy: -169.698 where: short stacking energy: -98.518 Base-Backbone interact. energy: -1.786 local terms energy: -109.012936 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -22.039 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -213.091705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.091705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091705 (E_RNA) where: Base-Base interactions energy: -120.569 where: short stacking energy: -80.249 Base-Backbone interact. energy: 3.145 local terms energy: -95.667425 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -148.391545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.391545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.391545 (E_RNA) where: Base-Base interactions energy: -49.082 where: short stacking energy: -49.082 Base-Backbone interact. energy: -0.204 local terms energy: -99.105314 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -129.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.189318 (E_RNA) where: Base-Base interactions energy: -46.205 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.591 local terms energy: -82.393872 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -113.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.048477 (E_RNA) where: Base-Base interactions energy: -41.094 where: short stacking energy: -33.201 Base-Backbone interact. energy: -0.529 local terms energy: -71.425224 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -396.399382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.399382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.399382 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.386 local terms energy: -140.198758 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.664 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -369.161961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.161961 (E_RNA) where: Base-Base interactions energy: -238.960 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.060 local terms energy: -130.141517 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -31.381 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: 151 Temperature: 1.000000 Total energy: -358.434110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.434110 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.325 local terms energy: -122.964106 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -319.953999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.953999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953999 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.701 local terms energy: -116.115152 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -257.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.953963 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -85.513 Base-Backbone interact. energy: 0.363 local terms energy: -85.968264 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -281.190045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.190045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.190045 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.663 local terms energy: -110.805219 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -213.392862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.392862 (E_RNA) where: Base-Base interactions energy: -110.387 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.166 local terms energy: -102.840431 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -148.286415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.286415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.286415 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.069 local terms energy: -81.660845 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -138.983978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.983978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.983978 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.241 local terms energy: -80.663821 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -16.825 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -117.778849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778849 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -41.786 Base-Backbone interact. energy: 0.158 local terms energy: -72.196151 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -386.583262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.583262 (E_RNA) where: Base-Base interactions energy: -252.007 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.356 local terms energy: -134.219469 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -385.709731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709731 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -118.563 Base-Backbone interact. energy: 0.652 local terms energy: -134.621908 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.001 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -353.452055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.452055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.452055 (E_RNA) where: Base-Base interactions energy: -218.385 where: short stacking energy: -106.747 Base-Backbone interact. energy: 0.151 local terms energy: -135.217704 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -320.127388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.127388 (E_RNA) where: Base-Base interactions energy: -198.257 where: short stacking energy: -99.838 Base-Backbone interact. energy: -1.132 local terms energy: -120.738160 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -258.403707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.403707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.403707 (E_RNA) where: Base-Base interactions energy: -145.979 where: short stacking energy: -75.226 Base-Backbone interact. energy: 0.112 local terms energy: -112.536678 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -270.820721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.820721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.820721 (E_RNA) where: Base-Base interactions energy: -162.795 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.593 local terms energy: -107.432479 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -225.300629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300629 (E_RNA) where: Base-Base interactions energy: -123.004 where: short stacking energy: -71.120 Base-Backbone interact. energy: 0.422 local terms energy: -102.718226 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -17.632 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -140.510721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.510721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.510721 (E_RNA) where: Base-Base interactions energy: -57.909 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.512 local terms energy: -82.090621 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -122.653245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.653245 (E_RNA) where: Base-Base interactions energy: -60.737 where: short stacking energy: -46.606 Base-Backbone interact. energy: -1.083 local terms energy: -60.833375 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -139.409060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.409060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.409060 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -53.595 Base-Backbone interact. energy: -0.269 local terms energy: -81.828121 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -5.406 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -391.602334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.602334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602334 (E_RNA) where: Base-Base interactions energy: -263.370 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.177 local terms energy: -128.054568 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -378.675035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675035 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.405 local terms energy: -139.047792 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -42.216 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -371.212670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.212670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212670 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.233 local terms energy: -122.186739 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.620 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -325.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.967875 (E_RNA) where: Base-Base interactions energy: -207.468 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.583 local terms energy: -117.917183 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -270.839461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.839461 (E_RNA) where: Base-Base interactions energy: -165.722 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.526 local terms energy: -104.591405 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -255.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.331153 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.509 local terms energy: -103.551245 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -253.991437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.991437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.991437 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.059 local terms energy: -100.073078 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -26.844 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -133.574317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.574317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.574317 (E_RNA) where: Base-Base interactions energy: -62.990 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.288 local terms energy: -70.295862 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -154.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.187360 (E_RNA) where: Base-Base interactions energy: -66.081 where: short stacking energy: -53.267 Base-Backbone interact. energy: -1.370 local terms energy: -86.737118 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.315271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315271 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -48.326 Base-Backbone interact. energy: -1.414 local terms energy: -63.443917 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: 3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -392.065695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.065695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.065695 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.565 local terms energy: -131.475397 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -377.755864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.755864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.755864 (E_RNA) where: Base-Base interactions energy: -240.892 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.862 local terms energy: -136.001739 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -385.057778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057778 (E_RNA) where: Base-Base interactions energy: -264.158 where: short stacking energy: -128.989 Base-Backbone interact. energy: -1.242 local terms energy: -119.657039 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -327.283491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.283491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.283491 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.006 local terms energy: -134.013369 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -277.977827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.977827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.977827 (E_RNA) where: Base-Base interactions energy: -174.145 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.168 local terms energy: -103.664618 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -265.920616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.920616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.920616 (E_RNA) where: Base-Base interactions energy: -158.407 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.087 local terms energy: -107.425889 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -220.342084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.342084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.342084 (E_RNA) where: Base-Base interactions energy: -124.002 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.040 local terms energy: -96.300209 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -147.537865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.537865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.537865 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.716 local terms energy: -86.553539 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -128.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.629494 (E_RNA) where: Base-Base interactions energy: -51.882 where: short stacking energy: -51.490 Base-Backbone interact. energy: 1.116 local terms energy: -77.863868 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -115.995011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.995011 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.682 local terms energy: -70.975754 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -386.725916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.725916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725916 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.051 local terms energy: -131.601810 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -400.412360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.412360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.412360 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.875 local terms energy: -130.680050 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -344.773902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.773902 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.527 local terms energy: -124.189264 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -30.284 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -282.834097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.834097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.834097 (E_RNA) where: Base-Base interactions energy: -166.742 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.101 local terms energy: -115.991605 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -28.722 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -323.368569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.368569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.368569 (E_RNA) where: Base-Base interactions energy: -206.821 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.040 local terms energy: -116.507856 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -262.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115966 (E_RNA) where: Base-Base interactions energy: -153.985 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.095 local terms energy: -108.035455 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -227.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.411286 (E_RNA) where: Base-Base interactions energy: -146.490 where: short stacking energy: -70.561 Base-Backbone interact. energy: -1.303 local terms energy: -79.618920 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -16.455 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -140.218763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.218763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218763 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -48.346 Base-Backbone interact. energy: 1.330 local terms energy: -81.564539 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -138.549282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.549282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.549282 (E_RNA) where: Base-Base interactions energy: -53.239 where: short stacking energy: -41.375 Base-Backbone interact. energy: 0.431 local terms energy: -85.741248 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -127.002005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.002005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.002005 (E_RNA) where: Base-Base interactions energy: -52.107 where: short stacking energy: -47.923 Base-Backbone interact. energy: -1.472 local terms energy: -73.422652 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -7.297 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -403.401884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.401884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.401884 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -117.908 Base-Backbone interact. energy: -1.503 local terms energy: -135.524361 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -395.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.220095 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.350 local terms energy: -132.493464 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -294.063597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.063597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063597 (E_RNA) where: Base-Base interactions energy: -177.493 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.002 local terms energy: -116.568406 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -355.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.315810 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.188 local terms energy: -108.499731 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -32.189 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -308.972166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.972166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.972166 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -95.454 Base-Backbone interact. energy: -1.206 local terms energy: -117.392344 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -31.581 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -262.192633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.192633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.192633 (E_RNA) where: Base-Base interactions energy: -154.072 where: short stacking energy: -82.187 Base-Backbone interact. energy: 0.629 local terms energy: -108.749922 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -18.564 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -202.896136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.896136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.896136 (E_RNA) where: Base-Base interactions energy: -115.785 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.672 local terms energy: -86.439213 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -11.107 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -145.068725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.068725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.068725 (E_RNA) where: Base-Base interactions energy: -70.724 where: short stacking energy: -44.314 Base-Backbone interact. energy: 2.717 local terms energy: -77.062291 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -138.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.714406 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -48.277 Base-Backbone interact. energy: 0.283 local terms energy: -87.802761 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -116.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.419042 (E_RNA) where: Base-Base interactions energy: -42.137 where: short stacking energy: -36.105 Base-Backbone interact. energy: 0.858 local terms energy: -75.139740 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -2.595 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -404.904920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.904920 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -125.536 Base-Backbone interact. energy: 0.764 local terms energy: -135.026602 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.743 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -388.451583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451583 (E_RNA) where: Base-Base interactions energy: -264.014 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.354 local terms energy: -124.083625 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.585 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -300.065871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.065871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.065871 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.094 local terms energy: -125.074870 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -30.121 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -348.329228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329228 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.556 local terms energy: -113.595862 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.585 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -308.921253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.921253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.921253 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.143 local terms energy: -116.755151 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -257.883926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.883926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.883926 (E_RNA) where: Base-Base interactions energy: -155.848 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.178 local terms energy: -101.857931 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -164.151798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.151798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.151798 (E_RNA) where: Base-Base interactions energy: -89.753 where: short stacking energy: -67.812 Base-Backbone interact. energy: 0.563 local terms energy: -74.962646 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -172.230585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.230585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.230585 (E_RNA) where: Base-Base interactions energy: -64.406 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.055 local terms energy: -107.768877 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -141.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.818640 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -48.996 Base-Backbone interact. energy: -0.384 local terms energy: -89.401816 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.863 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -123.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.490171 (E_RNA) where: Base-Base interactions energy: -56.550 where: short stacking energy: -46.822 Base-Backbone interact. energy: -2.077 local terms energy: -64.862787 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -4.604 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -397.633139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.633139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.633139 (E_RNA) where: Base-Base interactions energy: -272.768 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.609 local terms energy: -124.255625 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -372.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.147457 (E_RNA) where: Base-Base interactions energy: -247.805 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.258 local terms energy: -124.084860 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -345.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.200593 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -104.860 Base-Backbone interact. energy: -1.048 local terms energy: -128.857926 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -295.299962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.299962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.299962 (E_RNA) where: Base-Base interactions energy: -182.723 where: short stacking energy: -98.925 Base-Backbone interact. energy: -1.181 local terms energy: -111.395626 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -22.722 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -302.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.035983 (E_RNA) where: Base-Base interactions energy: -195.058 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.214 local terms energy: -106.764036 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -267.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.402805 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.556 local terms energy: -104.755243 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -149.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.032495 (E_RNA) where: Base-Base interactions energy: -74.994 where: short stacking energy: -60.440 Base-Backbone interact. energy: 0.642 local terms energy: -74.680973 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -146.577104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.577104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.577104 (E_RNA) where: Base-Base interactions energy: -64.215 where: short stacking energy: -52.944 Base-Backbone interact. energy: -1.312 local terms energy: -81.050369 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -122.009994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.009994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.009994 (E_RNA) where: Base-Base interactions energy: -55.949 where: short stacking energy: -48.278 Base-Backbone interact. energy: 0.339 local terms energy: -66.400244 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -125.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.366323 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.284 local terms energy: -80.566067 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -7.305 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -400.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.408401 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.115 local terms energy: -143.813877 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -36.765 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -374.782459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.782459 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.447 local terms energy: -121.602308 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -28.445 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: 159 Temperature: 1.000000 Total energy: -355.749949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.749949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.749949 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.875 local terms energy: -126.187885 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -308.771724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.771724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.771724 (E_RNA) where: Base-Base interactions energy: -203.156 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.196 local terms energy: -105.419266 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -280.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.023630 (E_RNA) where: Base-Base interactions energy: -170.140 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.967 local terms energy: -108.916623 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -18.406 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -247.933677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.933677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.933677 (E_RNA) where: Base-Base interactions energy: -147.508 where: short stacking energy: -81.593 Base-Backbone interact. energy: 0.572 local terms energy: -100.997014 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.232 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -144.102022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.102022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.102022 (E_RNA) where: Base-Base interactions energy: -59.906 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.359 local terms energy: -83.836779 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -6.992 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -147.987941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.987941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.987941 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -48.898 Base-Backbone interact. energy: -1.116 local terms energy: -95.830264 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.624395 (E_RNA) where: Base-Base interactions energy: -44.758 where: short stacking energy: -37.963 Base-Backbone interact. energy: 3.438 local terms energy: -72.304585 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 2.039 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -122.547551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.547551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.547551 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -29.194 Base-Backbone interact. energy: -0.613 local terms energy: -85.069009 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -403.356784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.356784 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -128.805 Base-Backbone interact. energy: 0.086 local terms energy: -133.371296 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -380.001922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001922 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.665 local terms energy: -125.670471 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -26.065 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -374.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174556 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.048 local terms energy: -131.909767 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.638 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -328.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.954720 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.066 local terms energy: -114.263528 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -30.738 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -265.647606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647606 (E_RNA) where: Base-Base interactions energy: -163.303 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.119 local terms energy: -102.224800 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -293.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.849621 (E_RNA) where: Base-Base interactions energy: -173.405 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.415 local terms energy: -120.029184 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -28.882 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -153.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.401414 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -52.502 Base-Backbone interact. energy: -1.313 local terms energy: -92.840132 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -135.418436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.418436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.418436 (E_RNA) where: Base-Base interactions energy: -57.020 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.151 local terms energy: -78.247386 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -142.036790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.036790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.036790 (E_RNA) where: Base-Base interactions energy: -55.339 where: short stacking energy: -42.437 Base-Backbone interact. energy: 1.077 local terms energy: -87.775099 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -133.247996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.247996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.247996 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -47.614 Base-Backbone interact. energy: -0.142 local terms energy: -83.756888 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -399.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.096624 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.315 local terms energy: -135.644106 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.957 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -370.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911257 (E_RNA) where: Base-Base interactions energy: -244.464 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.415 local terms energy: -126.032598 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -355.117593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.117593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117593 (E_RNA) where: Base-Base interactions energy: -231.053 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.530 local terms energy: -123.534429 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.985 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -324.611937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.611937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.611937 (E_RNA) where: Base-Base interactions energy: -192.131 where: short stacking energy: -105.473 Base-Backbone interact. energy: -1.590 local terms energy: -130.890597 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -34.819 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -269.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.954889 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -70.860 Base-Backbone interact. energy: -1.516 local terms energy: -99.336575 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -277.359950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.359950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.359950 (E_RNA) where: Base-Base interactions energy: -176.646 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.463 local terms energy: -100.250255 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -161.695049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.695049 (E_RNA) where: Base-Base interactions energy: -66.573 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.092 local terms energy: -95.029457 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -153.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.694372 (E_RNA) where: Base-Base interactions energy: -66.466 where: short stacking energy: -66.466 Base-Backbone interact. energy: 0.018 local terms energy: -87.246565 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -133.674829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.674829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.674829 (E_RNA) where: Base-Base interactions energy: -57.018 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.351 local terms energy: -76.305549 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -122.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.281647 (E_RNA) where: Base-Base interactions energy: -45.736 where: short stacking energy: -33.463 Base-Backbone interact. energy: -0.451 local terms energy: -76.094419 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: 4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -382.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.704459 (E_RNA) where: Base-Base interactions energy: -255.504 where: short stacking energy: -114.304 Base-Backbone interact. energy: 1.533 local terms energy: -128.733593 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -32.427 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -366.319920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.319920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.319920 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.344 local terms energy: -127.125524 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -343.010005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.010005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.010005 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.119 local terms energy: -119.383880 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -310.869750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869750 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -95.199 Base-Backbone interact. energy: -1.433 local terms energy: -107.047810 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -300.694386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.694386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.694386 (E_RNA) where: Base-Base interactions energy: -180.840 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.006 local terms energy: -119.848777 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -273.847638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.847638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847638 (E_RNA) where: Base-Base interactions energy: -171.838 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.541 local terms energy: -101.468865 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -19.219 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -166.165034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.165034 (E_RNA) where: Base-Base interactions energy: -64.274 where: short stacking energy: -63.922 Base-Backbone interact. energy: -1.078 local terms energy: -100.813470 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.857 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -144.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.321945 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -53.705 Base-Backbone interact. energy: 1.909 local terms energy: -91.455030 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -134.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029858 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.383 local terms energy: -80.817373 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -127.084895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084895 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -47.454 Base-Backbone interact. energy: -0.890 local terms energy: -78.718030 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -391.623156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623156 (E_RNA) where: Base-Base interactions energy: -258.790 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.149 local terms energy: -132.683362 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -34.580 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -365.976063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976063 (E_RNA) where: Base-Base interactions energy: -239.314 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.637 local terms energy: -126.025324 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -31.062 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -354.418439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.418439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418439 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.923 local terms energy: -120.984034 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -310.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499300 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.050 local terms energy: -122.978480 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -293.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.883055 (E_RNA) where: Base-Base interactions energy: -171.559 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.234 local terms energy: -122.090029 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -24.339 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -280.405725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405725 (E_RNA) where: Base-Base interactions energy: -173.105 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.270 local terms energy: -107.030241 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -157.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.555958 (E_RNA) where: Base-Base interactions energy: -60.528 where: short stacking energy: -50.596 Base-Backbone interact. energy: -1.298 local terms energy: -95.729990 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -160.730379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.730379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.730379 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -61.096 Base-Backbone interact. energy: 0.119 local terms energy: -95.811098 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -136.016231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.016231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.016231 (E_RNA) where: Base-Base interactions energy: -59.437 where: short stacking energy: -43.811 Base-Backbone interact. energy: 0.283 local terms energy: -76.862670 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.134 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -126.853895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.853895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.853895 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.576 local terms energy: -79.533305 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.647 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -392.650800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650800 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -112.327 Base-Backbone interact. energy: -1.894 local terms energy: -128.698377 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -362.106334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106334 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -115.676 Base-Backbone interact. energy: 0.163 local terms energy: -120.408709 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -346.946075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.946075 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -108.002 Base-Backbone interact. energy: 1.391 local terms energy: -119.560509 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -31.417 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -320.140504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.140504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.140504 (E_RNA) where: Base-Base interactions energy: -200.373 where: short stacking energy: -106.130 Base-Backbone interact. energy: -1.980 local terms energy: -117.787698 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -32.900 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -264.986579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.986579 (E_RNA) where: Base-Base interactions energy: -148.057 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.511 local terms energy: -116.418417 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -26.169 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -262.674311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.674311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.674311 (E_RNA) where: Base-Base interactions energy: -165.366 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.077 local terms energy: -97.231477 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -151.409110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.409110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.409110 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.236 local terms energy: -95.356174 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -10.341 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -141.001305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.001305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.001305 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.494 local terms energy: -85.271577 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -20.793 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -141.184852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.184852 (E_RNA) where: Base-Base interactions energy: -51.324 where: short stacking energy: -49.811 Base-Backbone interact. energy: -0.353 local terms energy: -89.507607 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -118.579150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.579150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.579150 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -23.097 Base-Backbone interact. energy: 0.841 local terms energy: -63.547480 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -399.092333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.092333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.092333 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -124.451 Base-Backbone interact. energy: 0.282 local terms energy: -139.403322 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -361.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.726720 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.008 local terms energy: -134.319040 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -358.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689816 (E_RNA) where: Base-Base interactions energy: -236.805 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.316 local terms energy: -121.569345 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.003 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -320.010032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010032 (E_RNA) where: Base-Base interactions energy: -191.713 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.015 local terms energy: -128.282638 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.472 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -267.586424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.586424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.586424 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.255 local terms energy: -102.864130 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -19.932 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -268.646991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.646991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.646991 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.321 local terms energy: -114.176032 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -163.336695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.336695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.336695 (E_RNA) where: Base-Base interactions energy: -68.166 where: short stacking energy: -68.417 Base-Backbone interact. energy: 0.129 local terms energy: -95.299707 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.785 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -143.781306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.781306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.781306 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.142 local terms energy: -92.812940 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -132.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021584 (E_RNA) where: Base-Base interactions energy: -48.044 where: short stacking energy: -38.975 Base-Backbone interact. energy: -0.012 local terms energy: -83.966030 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -123.323604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.323604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.323604 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.713 local terms energy: -87.311491 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.646 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -402.380483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380483 (E_RNA) where: Base-Base interactions energy: -263.797 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.369 local terms energy: -138.214289 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -375.105392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.105392 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -112.981 Base-Backbone interact. energy: 0.676 local terms energy: -140.102409 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -324.253827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.253827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.253827 (E_RNA) where: Base-Base interactions energy: -202.755 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.029 local terms energy: -121.470457 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -358.135636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.135636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.135636 (E_RNA) where: Base-Base interactions energy: -234.170 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.278 local terms energy: -123.688046 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.318 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -276.667679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.667679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.667679 (E_RNA) where: Base-Base interactions energy: -165.366 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.507 local terms energy: -110.794671 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -19.435 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -263.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.548026 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.241 local terms energy: -105.588642 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -24.439 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -175.904052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.904052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.904052 (E_RNA) where: Base-Base interactions energy: -90.366 where: short stacking energy: -55.481 Base-Backbone interact. energy: 0.424 local terms energy: -85.962350 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -146.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.153281 (E_RNA) where: Base-Base interactions energy: -56.129 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.277 local terms energy: -89.747589 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -129.128802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.128802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.128802 (E_RNA) where: Base-Base interactions energy: -41.258 where: short stacking energy: -38.488 Base-Backbone interact. energy: -0.349 local terms energy: -87.521313 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -114.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.639133 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -35.886 Base-Backbone interact. energy: 0.251 local terms energy: -70.358591 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -394.399749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399749 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -129.014 Base-Backbone interact. energy: 0.677 local terms energy: -135.021708 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.229 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -374.112698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.112698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.112698 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.340 local terms energy: -132.356312 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -325.967057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.967057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.967057 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -99.027 Base-Backbone interact. energy: 2.072 local terms energy: -122.632337 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -29.880 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -361.463088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463088 (E_RNA) where: Base-Base interactions energy: -243.108 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.088 local terms energy: -118.267712 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -288.000869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.000869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.000869 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.809 local terms energy: -108.832045 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -170.302944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.302944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.302944 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.271 local terms energy: -84.413133 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -219.508487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.508487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508487 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.144 local terms energy: -97.977818 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -159.000263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.000263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.000263 (E_RNA) where: Base-Base interactions energy: -69.813 where: short stacking energy: -54.687 Base-Backbone interact. energy: -1.795 local terms energy: -87.392973 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -137.058549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.058549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.058549 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.250 local terms energy: -85.605837 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -126.452385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.452385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.452385 (E_RNA) where: Base-Base interactions energy: -45.972 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.096 local terms energy: -80.383976 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -386.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.918317 (E_RNA) where: Base-Base interactions energy: -254.715 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.223 local terms energy: -131.979564 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -379.953845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953845 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.609 local terms energy: -130.340402 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -33.342 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -359.025755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.025755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.025755 (E_RNA) where: Base-Base interactions energy: -248.662 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.279 local terms energy: -110.642741 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -29.612 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -315.305828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.305828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.305828 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.841 local terms energy: -111.081890 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -12.388 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: 168 Temperature: 1.100000 Total energy: -284.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439597 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.242 local terms energy: -103.234316 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -19.845 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -175.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.914167 (E_RNA) where: Base-Base interactions energy: -88.161 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.267 local terms energy: -87.486170 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -244.179671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.179671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.179671 (E_RNA) where: Base-Base interactions energy: -150.301 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.523 local terms energy: -93.354782 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -155.745708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.745708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.745708 (E_RNA) where: Base-Base interactions energy: -74.510 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.099 local terms energy: -81.136274 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -118.051415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.051415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.051415 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -42.373 Base-Backbone interact. energy: -1.724 local terms energy: -74.189205 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.312260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.312260 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.820 local terms energy: -74.918512 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -375.179022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.179022 (E_RNA) where: Base-Base interactions energy: -250.219 where: short stacking energy: -118.754 Base-Backbone interact. energy: 0.288 local terms energy: -125.247290 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -393.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267848 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -119.374 Base-Backbone interact. energy: -1.246 local terms energy: -125.757056 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -380.087786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087786 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.253 local terms energy: -120.467128 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.925 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -307.363058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.363058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.363058 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.015 local terms energy: -116.932737 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -273.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616731 (E_RNA) where: Base-Base interactions energy: -157.671 where: short stacking energy: -98.623 Base-Backbone interact. energy: -0.133 local terms energy: -115.812980 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -31.864 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -249.380359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.380359 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -83.750 Base-Backbone interact. energy: -0.102 local terms energy: -105.212937 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -19.022 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -161.357061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.357061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.357061 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -50.629 Base-Backbone interact. energy: -0.091 local terms energy: -92.705490 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -131.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374302 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.350 local terms energy: -73.729260 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -126.181075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.181075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.181075 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.044 local terms energy: -79.306881 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -125.123518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123518 (E_RNA) where: Base-Base interactions energy: -42.172 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.174 local terms energy: -82.777923 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -15.286 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -398.668962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.668962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.668962 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -127.588 Base-Backbone interact. energy: 1.185 local terms energy: -129.286031 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -371.050550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050550 (E_RNA) where: Base-Base interactions energy: -237.871 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.747 local terms energy: -132.432597 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -35.042 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -388.970253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.970253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970253 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.176 local terms energy: -129.709777 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -275.547883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.547883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547883 (E_RNA) where: Base-Base interactions energy: -163.652 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.659 local terms energy: -111.237180 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -25.651 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: 170 Temperature: 1.100000 Total energy: -266.281966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.281966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.281966 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -74.462 Base-Backbone interact. energy: -0.503 local terms energy: -108.510949 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -231.017693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.017693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.017693 (E_RNA) where: Base-Base interactions energy: -126.689 where: short stacking energy: -62.685 Base-Backbone interact. energy: 0.921 local terms energy: -105.249189 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -175.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023484 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -57.789 Base-Backbone interact. energy: 1.361 local terms energy: -106.011607 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -159.619208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.619208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.619208 (E_RNA) where: Base-Base interactions energy: -75.758 where: short stacking energy: -64.598 Base-Backbone interact. energy: 0.094 local terms energy: -83.955179 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -5.583 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -126.895059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.895059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.895059 (E_RNA) where: Base-Base interactions energy: -49.138 where: short stacking energy: -49.218 Base-Backbone interact. energy: 1.493 local terms energy: -79.249941 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.098 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -122.741774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.741774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.741774 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.426 local terms energy: -64.731140 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -9.775 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -398.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229288 (E_RNA) where: Base-Base interactions energy: -266.183 where: short stacking energy: -118.373 Base-Backbone interact. energy: -3.391 local terms energy: -128.655749 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -392.558911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558911 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.297 local terms energy: -144.617862 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -38.322 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -361.557207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.557207 (E_RNA) where: Base-Base interactions energy: -234.809 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.568 local terms energy: -126.180868 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.772 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -252.593970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.593970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.593970 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.312 local terms energy: -97.435874 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -262.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385878 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.326 local terms energy: -103.384411 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -14.302 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -257.721627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.721627 (E_RNA) where: Base-Base interactions energy: -159.642 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.124 local terms energy: -97.955383 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -166.531004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.531004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.531004 (E_RNA) where: Base-Base interactions energy: -70.444 where: short stacking energy: -54.142 Base-Backbone interact. energy: 0.970 local terms energy: -97.056450 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -9.489 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -134.832084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.832084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.832084 (E_RNA) where: Base-Base interactions energy: -72.427 where: short stacking energy: -38.885 Base-Backbone interact. energy: 1.317 local terms energy: -63.722205 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -118.342723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.342723 (E_RNA) where: Base-Base interactions energy: -48.366 where: short stacking energy: -32.129 Base-Backbone interact. energy: -0.484 local terms energy: -69.492869 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: 9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.982687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.982687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.982687 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.482 local terms energy: -83.371731 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -407.929583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.929583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.929583 (E_RNA) where: Base-Base interactions energy: -267.961 where: short stacking energy: -115.726 Base-Backbone interact. energy: -1.528 local terms energy: -138.440319 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.528 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -389.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843843 (E_RNA) where: Base-Base interactions energy: -248.469 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.161 local terms energy: -141.212994 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.035 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -348.808539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.808539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.808539 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.447 local terms energy: -122.562120 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -298.906015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.906015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.906015 (E_RNA) where: Base-Base interactions energy: -190.566 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.009 local terms energy: -108.331208 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -261.195765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195765 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.023 local terms energy: -97.632793 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -279.012396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.012396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.012396 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.061 local terms energy: -98.857979 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -161.328159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.328159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.328159 (E_RNA) where: Base-Base interactions energy: -64.892 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.272 local terms energy: -96.164383 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -141.718452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.718452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.718452 (E_RNA) where: Base-Base interactions energy: -60.518 where: short stacking energy: -46.617 Base-Backbone interact. energy: -1.348 local terms energy: -79.851641 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -141.262487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.262487 (E_RNA) where: Base-Base interactions energy: -60.304 where: short stacking energy: -59.275 Base-Backbone interact. energy: 0.395 local terms energy: -81.354274 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -121.352842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.352842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.352842 (E_RNA) where: Base-Base interactions energy: -49.166 where: short stacking energy: -45.509 Base-Backbone interact. energy: -0.316 local terms energy: -71.871397 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 0.507 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -380.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.528200 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.635 local terms energy: -122.273078 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -29.326 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -391.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.368582 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.485 local terms energy: -133.661702 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -364.228459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.228459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.228459 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -120.041 Base-Backbone interact. energy: 0.298 local terms energy: -134.291241 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -33.257 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -289.825857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.825857 (E_RNA) where: Base-Base interactions energy: -169.538 where: short stacking energy: -90.341 Base-Backbone interact. energy: 0.181 local terms energy: -120.469399 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -25.004 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -275.335993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.335993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.335993 (E_RNA) where: Base-Base interactions energy: -164.348 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.962 local terms energy: -110.025519 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -283.674479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.674479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.674479 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.300 local terms energy: -103.783314 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -151.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.321485 (E_RNA) where: Base-Base interactions energy: -72.274 where: short stacking energy: -33.720 Base-Backbone interact. energy: 0.326 local terms energy: -79.372632 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -10.021 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -136.509561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.509561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.509561 (E_RNA) where: Base-Base interactions energy: -64.312 where: short stacking energy: -64.312 Base-Backbone interact. energy: 0.076 local terms energy: -72.273499 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -141.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.664179 (E_RNA) where: Base-Base interactions energy: -59.028 where: short stacking energy: -50.283 Base-Backbone interact. energy: -0.427 local terms energy: -82.208914 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -123.642408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.642408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.642408 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -32.390 Base-Backbone interact. energy: -0.169 local terms energy: -86.462706 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -396.052878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.052878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.052878 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.529 local terms energy: -132.197348 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -391.515040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.515040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515040 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.668 local terms energy: -134.798923 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -370.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.681558 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -123.112 Base-Backbone interact. energy: 0.117 local terms energy: -123.442928 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -34.125 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -282.449413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.449413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.449413 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -99.818 Base-Backbone interact. energy: -1.372 local terms energy: -110.250176 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -281.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.117575 (E_RNA) where: Base-Base interactions energy: -170.352 where: short stacking energy: -93.552 Base-Backbone interact. energy: 0.797 local terms energy: -111.562599 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -258.337677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.337677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.337677 (E_RNA) where: Base-Base interactions energy: -160.564 where: short stacking energy: -80.499 Base-Backbone interact. energy: 1.133 local terms energy: -98.906736 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -17.841 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -162.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179188 (E_RNA) where: Base-Base interactions energy: -77.805 where: short stacking energy: -58.546 Base-Backbone interact. energy: -2.207 local terms energy: -82.166595 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -160.203634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.203634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.203634 (E_RNA) where: Base-Base interactions energy: -85.817 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.264 local terms energy: -74.122946 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -134.361114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.361114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.361114 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -53.368 Base-Backbone interact. energy: 0.030 local terms energy: -78.070894 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -133.168824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.168824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.168824 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.279 local terms energy: -77.216124 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -392.184843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184843 (E_RNA) where: Base-Base interactions energy: -270.567 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.160 local terms energy: -121.458028 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -27.324 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -383.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.340052 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.791 local terms energy: -137.534554 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -39.735 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -386.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.454876 (E_RNA) where: Base-Base interactions energy: -253.635 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.443 local terms energy: -132.376428 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.184 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -292.663378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.663378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.663378 (E_RNA) where: Base-Base interactions energy: -173.397 where: short stacking energy: -98.454 Base-Backbone interact. energy: 0.132 local terms energy: -119.398342 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -288.203557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203557 (E_RNA) where: Base-Base interactions energy: -174.140 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.084 local terms energy: -113.979390 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -261.030765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.030765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.030765 (E_RNA) where: Base-Base interactions energy: -158.453 where: short stacking energy: -83.039 Base-Backbone interact. energy: -1.208 local terms energy: -101.370245 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -162.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399420 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.107 local terms energy: -82.141976 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -150.194975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.194975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.194975 (E_RNA) where: Base-Base interactions energy: -63.675 where: short stacking energy: -56.400 Base-Backbone interact. energy: 0.680 local terms energy: -87.199877 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -144.279853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.279853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.279853 (E_RNA) where: Base-Base interactions energy: -72.697 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.272 local terms energy: -71.310801 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -120.364434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364434 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -36.733 Base-Backbone interact. energy: -0.031 local terms energy: -83.600334 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -14.483 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -393.624735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624735 (E_RNA) where: Base-Base interactions energy: -272.219 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.360 local terms energy: -121.046305 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -356.723457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.723457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.723457 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.705 local terms energy: -123.399917 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -372.162927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.162927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.162927 (E_RNA) where: Base-Base interactions energy: -241.716 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.513 local terms energy: -129.934317 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -305.091979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091979 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.909 local terms energy: -126.997593 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -276.631923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.631923 (E_RNA) where: Base-Base interactions energy: -181.173 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.015 local terms energy: -95.443447 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -263.862101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.862101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.862101 (E_RNA) where: Base-Base interactions energy: -158.733 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.116 local terms energy: -105.012653 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -146.051495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.051495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.051495 (E_RNA) where: Base-Base interactions energy: -57.914 where: short stacking energy: -56.408 Base-Backbone interact. energy: -1.050 local terms energy: -87.087640 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -7.857 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -135.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047135 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.614 local terms energy: -84.393864 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -126.393073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.393073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.393073 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -40.282 Base-Backbone interact. energy: 1.073 local terms energy: -83.184145 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -127.477457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.477457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.477457 (E_RNA) where: Base-Base interactions energy: -54.831 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.195 local terms energy: -72.450602 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.866 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -407.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.583382 (E_RNA) where: Base-Base interactions energy: -278.726 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.385 local terms energy: -128.472288 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -381.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202129 (E_RNA) where: Base-Base interactions energy: -241.166 where: short stacking energy: -119.778 Base-Backbone interact. energy: 0.286 local terms energy: -140.321655 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -376.439347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.439347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.439347 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -126.832 Base-Backbone interact. energy: 0.275 local terms energy: -139.166892 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -296.834542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.834542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.834542 (E_RNA) where: Base-Base interactions energy: -177.977 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.156 local terms energy: -118.701547 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -26.610 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -293.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.689215 (E_RNA) where: Base-Base interactions energy: -185.336 where: short stacking energy: -88.721 Base-Backbone interact. energy: 0.103 local terms energy: -108.455509 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -20.415 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: 177 Temperature: 1.150000 Total energy: -277.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.516561 (E_RNA) where: Base-Base interactions energy: -166.811 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.191 local terms energy: -110.515381 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -137.747364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.747364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.747364 (E_RNA) where: Base-Base interactions energy: -57.274 where: short stacking energy: -51.824 Base-Backbone interact. energy: 0.116 local terms energy: -80.589501 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: 4.082 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -146.072195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.072195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.072195 (E_RNA) where: Base-Base interactions energy: -57.431 where: short stacking energy: -48.382 Base-Backbone interact. energy: -1.399 local terms energy: -87.242420 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -3.748 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -133.666759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.666759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.666759 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.305 local terms energy: -80.101124 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -113.515199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.515199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.515199 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -37.945 Base-Backbone interact. energy: -0.468 local terms energy: -73.425322 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -9.815 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -412.713883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.713883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.713883 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -126.748 Base-Backbone interact. energy: 0.227 local terms energy: -140.712847 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -377.360720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.360720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.360720 (E_RNA) where: Base-Base interactions energy: -246.837 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.134 local terms energy: -130.389720 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -371.541741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.541741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541741 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -124.760 Base-Backbone interact. energy: -0.798 local terms energy: -140.678881 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -286.011302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.011302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.011302 (E_RNA) where: Base-Base interactions energy: -178.647 where: short stacking energy: -93.575 Base-Backbone interact. energy: 0.362 local terms energy: -107.726172 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -280.667262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.667262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.667262 (E_RNA) where: Base-Base interactions energy: -167.331 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.034 local terms energy: -113.301630 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -299.102584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.102584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.102584 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.745 local terms energy: -128.390855 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -27.016 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -174.988418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.988418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.988418 (E_RNA) where: Base-Base interactions energy: -93.166 where: short stacking energy: -50.936 Base-Backbone interact. energy: 0.133 local terms energy: -81.955631 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -5.852 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -137.825889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.825889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.825889 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -51.494 Base-Backbone interact. energy: -0.537 local terms energy: -73.371820 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -8.276 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -130.465238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.465238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.465238 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.705 local terms energy: -85.248538 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -118.016309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.016309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.016309 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -38.706 Base-Backbone interact. energy: 0.418 local terms energy: -75.394236 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -412.398321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.398321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398321 (E_RNA) where: Base-Base interactions energy: -282.575 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.831 local terms energy: -128.991789 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.860 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.594740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.594740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.594740 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.580 local terms energy: -140.466055 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -366.657588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.657588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.657588 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.898 local terms energy: -132.360280 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -294.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665596 (E_RNA) where: Base-Base interactions energy: -176.636 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.813 local terms energy: -117.216974 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -275.494951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.494951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494951 (E_RNA) where: Base-Base interactions energy: -166.441 where: short stacking energy: -90.743 Base-Backbone interact. energy: -2.237 local terms energy: -106.817485 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -308.840062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.840062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.840062 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.140 local terms energy: -112.491304 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -188.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.662872 (E_RNA) where: Base-Base interactions energy: -89.926 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.060 local terms energy: -98.676363 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -131.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.904505 (E_RNA) where: Base-Base interactions energy: -49.410 where: short stacking energy: -46.334 Base-Backbone interact. energy: -0.347 local terms energy: -82.147525 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -139.981247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.981247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.981247 (E_RNA) where: Base-Base interactions energy: -65.066 where: short stacking energy: -42.094 Base-Backbone interact. energy: 1.301 local terms energy: -76.215782 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: 4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -129.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.968330 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -39.178 Base-Backbone interact. energy: 0.234 local terms energy: -86.700505 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -387.683358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683358 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.438 local terms energy: -130.076127 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -384.862783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862783 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.881 local terms energy: -127.074859 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.174 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -309.288807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.288807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.288807 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.223 local terms energy: -120.640290 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.746 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -363.731207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.731207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.731207 (E_RNA) where: Base-Base interactions energy: -245.373 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.185 local terms energy: -118.173211 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -36.063 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -305.552489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.552489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.552489 (E_RNA) where: Base-Base interactions energy: -190.857 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.622 local terms energy: -114.073512 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.113 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -247.048238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.048238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.048238 (E_RNA) where: Base-Base interactions energy: -150.978 where: short stacking energy: -75.048 Base-Backbone interact. energy: -1.798 local terms energy: -94.272291 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -189.705356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.705356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.705356 (E_RNA) where: Base-Base interactions energy: -93.174 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.497 local terms energy: -96.034652 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -144.464896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.464896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.464896 (E_RNA) where: Base-Base interactions energy: -60.921 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.258 local terms energy: -83.286173 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -139.963145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.963145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.963145 (E_RNA) where: Base-Base interactions energy: -45.886 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.106 local terms energy: -93.970205 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -124.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.178230 (E_RNA) where: Base-Base interactions energy: -46.603 where: short stacking energy: -34.869 Base-Backbone interact. energy: -0.987 local terms energy: -76.588576 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -394.916221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916221 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.202 local terms energy: -122.734537 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -378.204900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.204900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.204900 (E_RNA) where: Base-Base interactions energy: -247.488 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.067 local terms energy: -130.649462 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -296.826639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.826639 (E_RNA) where: Base-Base interactions energy: -187.769 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.468 local terms energy: -108.589962 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -365.441036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441036 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -116.462 Base-Backbone interact. energy: -1.491 local terms energy: -126.937312 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -282.265244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.265244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.265244 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -106.514 Base-Backbone interact. energy: 0.903 local terms energy: -104.626808 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -215.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.774470 (E_RNA) where: Base-Base interactions energy: -110.483 where: short stacking energy: -54.201 Base-Backbone interact. energy: -1.238 local terms energy: -104.053438 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -14.850 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -252.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.045510 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -85.430 Base-Backbone interact. energy: 0.625 local terms energy: -98.796993 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -20.277 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: 181 Temperature: 1.250000 Total energy: -129.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.753909 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.415 local terms energy: -82.627375 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -125.991148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.991148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.991148 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -25.371 Base-Backbone interact. energy: -1.398 local terms energy: -66.861575 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: 3.552 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -120.494286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.494286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.494286 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -27.782 Base-Backbone interact. energy: -1.213 local terms energy: -70.295800 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: 5.531 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -388.510707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.510707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.510707 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -119.344 Base-Backbone interact. energy: -1.057 local terms energy: -126.310452 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.550 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -371.990098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990098 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.589 local terms energy: -128.823657 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -352.926102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.926102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.926102 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.182 local terms energy: -117.972063 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -298.270073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.270073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.270073 (E_RNA) where: Base-Base interactions energy: -177.439 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.154 local terms energy: -120.677178 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.467 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: 182 Temperature: 1.100000 Total energy: -295.466912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.466912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.466912 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.298 local terms energy: -107.423516 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -247.381932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.381932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381932 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.217 local terms energy: -102.263560 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -244.896552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.896552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.896552 (E_RNA) where: Base-Base interactions energy: -150.544 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.696 local terms energy: -93.655669 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -151.629210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.629210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.629210 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.176 local terms energy: -95.409975 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -121.941430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.941430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.941430 (E_RNA) where: Base-Base interactions energy: -46.277 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.234 local terms energy: -75.429939 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: 0.647 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -125.961174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.961174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.961174 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -43.366 Base-Backbone interact. energy: -1.063 local terms energy: -74.278924 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -1.772 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -396.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.334017 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.478 local terms energy: -128.334598 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -375.497674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.497674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.497674 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -124.509 Base-Backbone interact. energy: -0.175 local terms energy: -134.632809 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -351.761974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761974 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.542 local terms energy: -118.735640 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -30.072 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -322.321755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.321755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321755 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.260 local terms energy: -122.876181 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -25.448 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -281.106927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.106927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.106927 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.200 local terms energy: -110.381567 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -264.194683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.194683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.194683 (E_RNA) where: Base-Base interactions energy: -154.126 where: short stacking energy: -79.555 Base-Backbone interact. energy: -1.046 local terms energy: -109.022120 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -228.193132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.193132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193132 (E_RNA) where: Base-Base interactions energy: -118.606 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.180 local terms energy: -109.407175 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -15.251 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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -146.168801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.168801 (E_RNA) where: Base-Base interactions energy: -62.643 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.241 local terms energy: -83.285368 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -144.983471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.983471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.983471 (E_RNA) where: Base-Base interactions energy: -66.384 where: short stacking energy: -64.775 Base-Backbone interact. energy: 1.138 local terms energy: -79.737534 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -134.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.091111 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -40.757 Base-Backbone interact. energy: 2.168 local terms energy: -82.335079 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -404.487940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.487940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.487940 (E_RNA) where: Base-Base interactions energy: -268.240 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.884 local terms energy: -135.364105 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.754 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -379.511731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511731 (E_RNA) where: Base-Base interactions energy: -249.856 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.844 local terms energy: -128.812216 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -34.205 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: 184 Temperature: 1.000000 Total energy: -357.589079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.589079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.589079 (E_RNA) where: Base-Base interactions energy: -230.954 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.376 local terms energy: -126.259125 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -327.301293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.301293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.301293 (E_RNA) where: Base-Base interactions energy: -210.903 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.490 local terms energy: -115.908671 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -29.647 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -273.375005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.375005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.375005 (E_RNA) where: Base-Base interactions energy: -167.562 where: short stacking energy: -92.587 Base-Backbone interact. energy: 0.673 local terms energy: -106.485895 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -17.866 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -266.107633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.107633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.107633 (E_RNA) where: Base-Base interactions energy: -161.309 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.522 local terms energy: -104.276675 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -156.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730130 (E_RNA) where: Base-Base interactions energy: -62.471 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.659 local terms energy: -93.600870 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -165.877309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.877309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877309 (E_RNA) where: Base-Base interactions energy: -89.710 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.176 local terms energy: -75.990468 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -132.213051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.213051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.213051 (E_RNA) where: Base-Base interactions energy: -65.179 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.308 local terms energy: -66.725610 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.474336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.474336 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.600 local terms energy: -78.511305 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: 5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -398.655028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655028 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.329 local terms energy: -128.864528 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -375.521477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521477 (E_RNA) where: Base-Base interactions energy: -244.112 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.090 local terms energy: -131.319732 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -369.274215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.274215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.274215 (E_RNA) where: Base-Base interactions energy: -245.980 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.642 local terms energy: -122.652444 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -304.200156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.200156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.200156 (E_RNA) where: Base-Base interactions energy: -188.267 where: short stacking energy: -109.855 Base-Backbone interact. energy: 0.690 local terms energy: -116.623204 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.601 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -285.963591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.963591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.963591 (E_RNA) where: Base-Base interactions energy: -182.808 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.114 local terms energy: -103.041808 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -172.071927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.071927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.071927 (E_RNA) where: Base-Base interactions energy: -86.982 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.316 local terms energy: -84.773536 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -249.805464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.805464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805464 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.594 local terms energy: -100.478271 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -145.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.322092 (E_RNA) where: Base-Base interactions energy: -54.510 where: short stacking energy: -53.379 Base-Backbone interact. energy: -0.811 local terms energy: -90.001083 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -131.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.974908 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.214 local terms energy: -64.963257 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -139.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.401305 (E_RNA) where: Base-Base interactions energy: -51.511 where: short stacking energy: -47.755 Base-Backbone interact. energy: -0.820 local terms energy: -87.070361 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -401.653323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.653323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.653323 (E_RNA) where: Base-Base interactions energy: -269.657 where: short stacking energy: -110.558 Base-Backbone interact. energy: -0.619 local terms energy: -131.377606 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -370.089323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089323 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -118.626 Base-Backbone interact. energy: -1.672 local terms energy: -136.130546 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -36.029 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -331.545519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.545519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.545519 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.245 local terms energy: -118.962011 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -355.228855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.228855 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.422 local terms energy: -122.441789 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.270 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -281.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.665887 (E_RNA) where: Base-Base interactions energy: -171.185 where: short stacking energy: -98.422 Base-Backbone interact. energy: -0.016 local terms energy: -110.465128 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -160.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.380718 (E_RNA) where: Base-Base interactions energy: -67.548 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.479 local terms energy: -92.353874 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.340 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -227.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038861 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -67.642 Base-Backbone interact. energy: 0.298 local terms energy: -92.393755 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -143.001092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.001092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.001092 (E_RNA) where: Base-Base interactions energy: -53.288 where: short stacking energy: -49.628 Base-Backbone interact. energy: -0.497 local terms energy: -89.216864 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -128.575013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.575013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.575013 (E_RNA) where: Base-Base interactions energy: -53.564 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.351 local terms energy: -74.660044 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -12.743 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -123.314772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.314772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.314772 (E_RNA) where: Base-Base interactions energy: -46.856 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.288 local terms energy: -76.170838 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -415.632112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.632112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.632112 (E_RNA) where: Base-Base interactions energy: -278.916 where: short stacking energy: -114.671 Base-Backbone interact. energy: -1.102 local terms energy: -135.614898 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.031 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -375.181667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.181667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.181667 (E_RNA) where: Base-Base interactions energy: -237.119 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.116 local terms energy: -137.947438 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -333.352568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.352568 (E_RNA) where: Base-Base interactions energy: -202.854 where: short stacking energy: -102.045 Base-Backbone interact. energy: -1.504 local terms energy: -128.994938 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -296.525841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.525841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.525841 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.007 local terms energy: -112.370940 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -344.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.587858 (E_RNA) where: Base-Base interactions energy: -221.298 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.961 local terms energy: -122.328319 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -29.375 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -267.235709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235709 (E_RNA) where: Base-Base interactions energy: -165.141 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.835 local terms energy: -101.259091 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -157.958837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.958837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.958837 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.883 local terms energy: -85.280345 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -135.329608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.329608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.329608 (E_RNA) where: Base-Base interactions energy: -56.881 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.818 local terms energy: -77.630298 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -17.342 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.693983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.693983 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.517 local terms energy: -85.225891 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -128.227685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227685 (E_RNA) where: Base-Base interactions energy: -41.761 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.335 local terms energy: -86.131682 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -406.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.996863 (E_RNA) where: Base-Base interactions energy: -278.894 where: short stacking energy: -125.881 Base-Backbone interact. energy: 1.424 local terms energy: -129.526892 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -370.962711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.962711 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -125.127 Base-Backbone interact. energy: -1.076 local terms energy: -129.082969 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -352.123920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123920 (E_RNA) where: Base-Base interactions energy: -225.252 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.553 local terms energy: -126.319710 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -285.551709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.551709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551709 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.491 local terms energy: -120.754859 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -276.627630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627630 (E_RNA) where: Base-Base interactions energy: -163.945 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.595 local terms energy: -112.088343 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -314.378194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.378194 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.170 local terms energy: -101.534404 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -14.391 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -143.656412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.656412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.656412 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -47.399 Base-Backbone interact. energy: 0.128 local terms energy: -84.918412 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -158.981583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.981583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.981583 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.980 local terms energy: -97.786829 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -130.806055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806055 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.287 local terms energy: -78.634457 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -2.349 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -128.636019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.636019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.636019 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -49.916 Base-Backbone interact. energy: 0.514 local terms energy: -68.892227 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -398.199467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.199467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199467 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.644 local terms energy: -130.057409 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -347.530439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.530439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.530439 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.307 local terms energy: -131.451528 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -360.590675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.590675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.590675 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -124.292 Base-Backbone interact. energy: -1.277 local terms energy: -139.569497 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -41.906 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -290.491208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.491208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.491208 (E_RNA) where: Base-Base interactions energy: -167.492 where: short stacking energy: -101.646 Base-Backbone interact. energy: -1.543 local terms energy: -121.456107 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -280.738652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738652 (E_RNA) where: Base-Base interactions energy: -182.238 where: short stacking energy: -92.833 Base-Backbone interact. energy: -2.577 local terms energy: -95.923929 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -290.185803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.185803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.185803 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.302 local terms energy: -98.403408 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -157.915807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.915807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.915807 (E_RNA) where: Base-Base interactions energy: -76.643 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.707 local terms energy: -80.566148 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -7.481 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -136.585249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.585249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.585249 (E_RNA) where: Base-Base interactions energy: -52.796 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.419 local terms energy: -83.369856 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 0.615 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -129.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717525 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -48.205 Base-Backbone interact. energy: -0.047 local terms energy: -79.430132 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -127.868521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.868521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.868521 (E_RNA) where: Base-Base interactions energy: -53.880 where: short stacking energy: -47.383 Base-Backbone interact. energy: 0.164 local terms energy: -74.152109 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -404.109404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.109404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.109404 (E_RNA) where: Base-Base interactions energy: -269.939 where: short stacking energy: -121.782 Base-Backbone interact. energy: -1.210 local terms energy: -132.960144 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -346.311390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311390 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.279 local terms energy: -129.936172 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -351.736477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.736477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736477 (E_RNA) where: Base-Base interactions energy: -224.106 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.398 local terms energy: -127.233410 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -33.549 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -274.167011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.167011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.167011 (E_RNA) where: Base-Base interactions energy: -168.494 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.358 local terms energy: -105.315585 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -290.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.411901 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -96.174 Base-Backbone interact. energy: 0.267 local terms energy: -96.865325 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -334.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802975 (E_RNA) where: Base-Base interactions energy: -225.222 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.341 local terms energy: -109.240123 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -146.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.895158 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.585 local terms energy: -92.148658 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -5.959 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -138.587109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.587109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587109 (E_RNA) where: Base-Base interactions energy: -50.077 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.659 local terms energy: -87.850603 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -158.775008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.775008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.775008 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -55.959 Base-Backbone interact. energy: -1.579 local terms energy: -94.894466 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -123.723221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.723221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.723221 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -45.030 Base-Backbone interact. energy: -1.093 local terms energy: -76.050669 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -395.002598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002598 (E_RNA) where: Base-Base interactions energy: -262.278 where: short stacking energy: -126.785 Base-Backbone interact. energy: -1.422 local terms energy: -131.301885 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -37.154 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -346.551984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.551984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.551984 (E_RNA) where: Base-Base interactions energy: -208.554 where: short stacking energy: -105.127 Base-Backbone interact. energy: -2.204 local terms energy: -135.793697 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.497 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -318.532824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.532824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.532824 (E_RNA) where: Base-Base interactions energy: -200.121 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.363 local terms energy: -118.048195 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -310.752630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.752630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.752630 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.385 local terms energy: -127.355551 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -20.723 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -266.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306100 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.083 local terms energy: -103.486937 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -333.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.867304 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.960 local terms energy: -116.297186 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -27.290 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -148.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.456322 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.527 local terms energy: -83.550211 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -185.999297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.999297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.999297 (E_RNA) where: Base-Base interactions energy: -100.688 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.236 local terms energy: -85.075786 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -122.092394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.092394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.092394 (E_RNA) where: Base-Base interactions energy: -42.976 where: short stacking energy: -36.058 Base-Backbone interact. energy: 0.265 local terms energy: -79.381458 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -122.417276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.417276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.417276 (E_RNA) where: Base-Base interactions energy: -50.145 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.936 local terms energy: -71.336708 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: 0.252 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -393.374156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.374156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.374156 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.104 local terms energy: -136.283985 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -351.915392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.915392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915392 (E_RNA) where: Base-Base interactions energy: -225.587 where: short stacking energy: -109.101 Base-Backbone interact. energy: -1.099 local terms energy: -125.229480 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -30.374 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -315.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.901510 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.545 local terms energy: -115.920084 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -325.081740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.081740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.081740 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -113.011 Base-Backbone interact. energy: 1.503 local terms energy: -128.345839 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -350.201238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.201238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.201238 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.254 local terms energy: -121.695393 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.922 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -257.419972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.419972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.419972 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -79.500 Base-Backbone interact. energy: -0.224 local terms energy: -87.704706 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -231.716970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.716970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.716970 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.874 local terms energy: -93.914004 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.341 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -143.733097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.733097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.733097 (E_RNA) where: Base-Base interactions energy: -63.544 where: short stacking energy: -40.647 Base-Backbone interact. energy: -1.519 local terms energy: -78.669373 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -128.800791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.800791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.800791 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.438 local terms energy: -75.639776 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -128.809070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.809070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809070 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.861 local terms energy: -77.636786 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -398.358761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.358761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.358761 (E_RNA) where: Base-Base interactions energy: -265.863 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.493 local terms energy: -132.002922 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -363.349301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.349301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349301 (E_RNA) where: Base-Base interactions energy: -239.360 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.177 local terms energy: -123.812934 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -30.180 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -332.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387489 (E_RNA) where: Base-Base interactions energy: -205.004 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.437 local terms energy: -126.946695 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -32.620 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -350.421578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.421578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421578 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.804 local terms energy: -118.496584 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -306.792359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.792359 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.936 local terms energy: -115.817159 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -27.510 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -228.091447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.091447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.091447 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.020 local terms energy: -99.164980 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -20.712 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -262.352335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.352335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.352335 (E_RNA) where: Base-Base interactions energy: -157.535 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.544 local terms energy: -104.273578 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -19.553 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -140.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.092399 (E_RNA) where: Base-Base interactions energy: -56.800 where: short stacking energy: -45.815 Base-Backbone interact. energy: 0.720 local terms energy: -84.012933 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -144.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.073395 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -36.249 Base-Backbone interact. energy: -2.294 local terms energy: -76.756079 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -124.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.477730 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.226 local terms energy: -77.758268 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -409.994559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.994559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994559 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -129.758 Base-Backbone interact. energy: 2.765 local terms energy: -138.159313 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.432 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -368.093474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.093474 (E_RNA) where: Base-Base interactions energy: -243.720 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.354 local terms energy: -124.019540 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -341.234682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234682 (E_RNA) where: Base-Base interactions energy: -218.426 where: short stacking energy: -113.853 Base-Backbone interact. energy: -1.370 local terms energy: -121.439254 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -31.034 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -340.908560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.908560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.908560 (E_RNA) where: Base-Base interactions energy: -219.838 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.370 local terms energy: -120.700863 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -306.912982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.912982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912982 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.886 local terms energy: -112.333242 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -21.142 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -253.019932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.019932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.019932 (E_RNA) where: Base-Base interactions energy: -142.368 where: short stacking energy: -82.716 Base-Backbone interact. energy: -0.153 local terms energy: -110.498903 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -240.219881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.219881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.219881 (E_RNA) where: Base-Base interactions energy: -147.991 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.008 local terms energy: -92.221483 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -163.887946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.887946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.887946 (E_RNA) where: Base-Base interactions energy: -83.574 where: short stacking energy: -53.418 Base-Backbone interact. energy: -0.559 local terms energy: -79.754038 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -131.063742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.063742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.063742 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -51.084 Base-Backbone interact. energy: -0.101 local terms energy: -79.879101 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -125.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.833715 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -39.266 Base-Backbone interact. energy: -1.485 local terms energy: -67.113108 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 1.958 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -397.419372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419372 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -117.617 Base-Backbone interact. energy: -1.770 local terms energy: -132.777307 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -384.513773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.513773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.513773 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.294 local terms energy: -135.020247 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -343.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308351 (E_RNA) where: Base-Base interactions energy: -218.731 where: short stacking energy: -116.749 Base-Backbone interact. energy: 0.210 local terms energy: -124.787099 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -28.334 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -358.566041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.566041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.566041 (E_RNA) where: Base-Base interactions energy: -231.033 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.315 local terms energy: -127.218402 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -308.820713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.820713 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.433 local terms energy: -103.883652 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -262.918600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.918600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.918600 (E_RNA) where: Base-Base interactions energy: -154.338 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.409 local terms energy: -108.171529 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -18.407 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -249.557299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.557299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.557299 (E_RNA) where: Base-Base interactions energy: -156.082 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.799 local terms energy: -92.676092 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -20.238 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: 195 Temperature: 1.250000 Total energy: -142.744011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.744011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.744011 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.010 local terms energy: -90.469975 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -124.797207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.797207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.797207 (E_RNA) where: Base-Base interactions energy: -37.657 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.513 local terms energy: -86.627524 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -126.044803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044803 (E_RNA) where: Base-Base interactions energy: -62.406 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.344 local terms energy: -63.294939 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -401.600681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.600681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.600681 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -113.428 Base-Backbone interact. energy: -1.000 local terms energy: -133.619204 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -366.519995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.519995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519995 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.253 local terms energy: -124.028321 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.636 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -363.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.031885 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -104.272 Base-Backbone interact. energy: 0.100 local terms energy: -120.158227 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -19.945 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -332.126596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.126596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.126596 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -102.684 Base-Backbone interact. energy: 0.599 local terms energy: -123.041252 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -24.379 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -316.096626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096626 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -101.717 Base-Backbone interact. energy: -1.049 local terms energy: -111.758753 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -254.076601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.076601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076601 (E_RNA) where: Base-Base interactions energy: -145.742 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.095 local terms energy: -108.239758 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -256.283638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.283638 (E_RNA) where: Base-Base interactions energy: -149.695 where: short stacking energy: -87.231 Base-Backbone interact. energy: 2.400 local terms energy: -108.988415 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -21.516 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -149.878289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.878289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.878289 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.448 local terms energy: -85.089279 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -129.757025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.757025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.757025 (E_RNA) where: Base-Base interactions energy: -59.226 where: short stacking energy: -55.862 Base-Backbone interact. energy: -1.096 local terms energy: -69.435036 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -127.592442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.592442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.592442 (E_RNA) where: Base-Base interactions energy: -60.803 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.189 local terms energy: -66.600564 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -387.638544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638544 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.373 local terms energy: -132.915784 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -368.557824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.557824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.557824 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -122.975 Base-Backbone interact. energy: 0.248 local terms energy: -135.335279 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -360.492820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.492820 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -88.562 Base-Backbone interact. energy: 0.321 local terms energy: -121.292165 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -323.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.523426 (E_RNA) where: Base-Base interactions energy: -211.781 where: short stacking energy: -99.644 Base-Backbone interact. energy: 1.726 local terms energy: -113.468925 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -28.641 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -306.271502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.271502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.271502 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.011 local terms energy: -110.358081 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -36.839 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -247.784068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.784068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.784068 (E_RNA) where: Base-Base interactions energy: -153.119 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.134 local terms energy: -94.530962 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -253.684008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.684008 (E_RNA) where: Base-Base interactions energy: -144.842 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.256 local terms energy: -108.585537 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -158.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.565356 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -51.455 Base-Backbone interact. energy: -2.421 local terms energy: -92.225954 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -1.507 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -139.472876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.472876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.472876 (E_RNA) where: Base-Base interactions energy: -52.573 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.055 local terms energy: -86.845003 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -128.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.418059 (E_RNA) where: Base-Base interactions energy: -53.653 where: short stacking energy: -50.716 Base-Backbone interact. energy: 0.131 local terms energy: -74.896016 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -3.858 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -401.363924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.363924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.363924 (E_RNA) where: Base-Base interactions energy: -263.145 where: short stacking energy: -120.044 Base-Backbone interact. energy: -1.863 local terms energy: -136.355282 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -37.189 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -374.347630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.347630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.347630 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.128 local terms energy: -135.086464 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -341.588139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.588139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.588139 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.155 local terms energy: -117.933938 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -31.391 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -353.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340469 (E_RNA) where: Base-Base interactions energy: -234.544 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.026 local terms energy: -118.769910 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -311.733468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733468 (E_RNA) where: Base-Base interactions energy: -193.740 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.431 local terms energy: -117.562030 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -201.182440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.182440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.182440 (E_RNA) where: Base-Base interactions energy: -101.827 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.090 local terms energy: -99.264980 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -234.920745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.920745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.920745 (E_RNA) where: Base-Base interactions energy: -150.116 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.200 local terms energy: -84.605070 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -143.364210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.364210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.364210 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -49.125 Base-Backbone interact. energy: -1.505 local terms energy: -77.785219 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.025 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -135.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.877363 (E_RNA) where: Base-Base interactions energy: -61.671 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.320 local terms energy: -73.886061 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -119.302705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.302705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.302705 (E_RNA) where: Base-Base interactions energy: -46.960 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.778 local terms energy: -71.564616 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -4.601 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -399.467654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.467654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.467654 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.747 local terms energy: -113.661120 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -378.424230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.424230 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -129.376 Base-Backbone interact. energy: -2.417 local terms energy: -119.167196 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.594 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -348.131364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.131364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.131364 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.350 local terms energy: -116.996325 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -344.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271993 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.404 local terms energy: -110.411756 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -296.341780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.341780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.341780 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.444 local terms energy: -105.954645 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -267.869130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.869130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.869130 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.126 local terms energy: -105.151489 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -18.755 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -213.571435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571435 (E_RNA) where: Base-Base interactions energy: -117.478 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.136 local terms energy: -95.957490 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -162.730741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.730741 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -42.875 Base-Backbone interact. energy: 0.157 local terms energy: -100.251481 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -10.712 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -136.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.236403 (E_RNA) where: Base-Base interactions energy: -62.617 where: short stacking energy: -44.307 Base-Backbone interact. energy: 1.414 local terms energy: -75.033541 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -138.258581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.258581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.258581 (E_RNA) where: Base-Base interactions energy: -66.023 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.287 local terms energy: -71.948711 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 0.115 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -399.467988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.467988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.467988 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.678 local terms energy: -135.167527 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -364.390020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.390020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390020 (E_RNA) where: Base-Base interactions energy: -243.413 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.289 local terms energy: -120.688345 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -25.965 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -371.939941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939941 (E_RNA) where: Base-Base interactions energy: -246.821 where: short stacking energy: -113.478 Base-Backbone interact. energy: -1.257 local terms energy: -123.861915 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.952 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -315.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459843 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.174 local terms energy: -112.317283 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -27.576 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -275.324809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.324809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.324809 (E_RNA) where: Base-Base interactions energy: -165.828 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.178 local terms energy: -109.318639 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -27.658 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -301.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654795 (E_RNA) where: Base-Base interactions energy: -192.288 where: short stacking energy: -103.492 Base-Backbone interact. energy: 0.587 local terms energy: -109.953481 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -34.039 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -163.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.710706 (E_RNA) where: Base-Base interactions energy: -74.344 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.466 local terms energy: -88.901270 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -134.168433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.168433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.168433 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -59.054 Base-Backbone interact. energy: 2.093 local terms energy: -74.194845 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -134.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.254290 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -41.870 Base-Backbone interact. energy: 0.476 local terms energy: -86.852104 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -145.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.715701 (E_RNA) where: Base-Base interactions energy: -73.055 where: short stacking energy: -56.056 Base-Backbone interact. energy: -0.346 local terms energy: -72.315300 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -385.278989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.278989 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.519 local terms energy: -127.377976 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -370.904790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.904790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.904790 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.717 local terms energy: -115.615609 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -27.535 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -358.163241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.163241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.163241 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.093 local terms energy: -130.392467 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.202 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: 201 Temperature: 1.050000 Total energy: -302.025368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.025368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.025368 (E_RNA) where: Base-Base interactions energy: -182.693 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.105 local terms energy: -119.227497 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -28.552 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -322.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.808530 (E_RNA) where: Base-Base interactions energy: -203.970 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.422 local terms energy: -118.416044 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.393 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -300.311368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.311368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.311368 (E_RNA) where: Base-Base interactions energy: -186.040 where: short stacking energy: -83.171 Base-Backbone interact. energy: 0.089 local terms energy: -114.360798 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -146.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090499 (E_RNA) where: Base-Base interactions energy: -64.209 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.172 local terms energy: -81.709267 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -140.598196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.598196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.598196 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -49.168 Base-Backbone interact. energy: 0.451 local terms energy: -88.008624 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -135.665906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.665906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665906 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -46.947 Base-Backbone interact. energy: -0.803 local terms energy: -85.385783 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -117.874872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.874872 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -26.927 Base-Backbone interact. energy: -0.770 local terms energy: -79.255191 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: 3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -385.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.352151 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -111.164 Base-Backbone interact. energy: -1.431 local terms energy: -119.976830 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -381.064288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.064288 (E_RNA) where: Base-Base interactions energy: -242.504 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.032 local terms energy: -138.527779 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -361.401433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401433 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -117.360 Base-Backbone interact. energy: 0.202 local terms energy: -114.888656 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -289.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912031 (E_RNA) where: Base-Base interactions energy: -179.447 where: short stacking energy: -98.932 Base-Backbone interact. energy: -0.074 local terms energy: -110.391792 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -23.401 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -302.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.293749 (E_RNA) where: Base-Base interactions energy: -186.640 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.291 local terms energy: -115.362872 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -301.751876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.751876 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -92.556 Base-Backbone interact. energy: -1.207 local terms energy: -100.427553 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -151.466752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.466752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.466752 (E_RNA) where: Base-Base interactions energy: -67.111 where: short stacking energy: -58.904 Base-Backbone interact. energy: 1.544 local terms energy: -85.899933 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -6.913 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -126.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.247100 (E_RNA) where: Base-Base interactions energy: -54.688 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.164 local terms energy: -71.394363 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -129.293009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.293009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.293009 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.216 local terms energy: -71.214509 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -135.583154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.583154 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.640 local terms energy: -77.967991 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -380.713922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713922 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.260 local terms energy: -117.627852 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -27.561 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -367.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.381858 (E_RNA) where: Base-Base interactions energy: -245.297 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.010 local terms energy: -122.075059 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -355.361727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.361727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.361727 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.443 local terms energy: -126.175261 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -304.823750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.823750 (E_RNA) where: Base-Base interactions energy: -194.940 where: short stacking energy: -102.918 Base-Backbone interact. energy: -0.090 local terms energy: -109.793675 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -276.117839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.117839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.117839 (E_RNA) where: Base-Base interactions energy: -164.754 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.422 local terms energy: -110.941773 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -214.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553119 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.031 local terms energy: -103.518970 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -20.932 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -260.705385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.705385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.705385 (E_RNA) where: Base-Base interactions energy: -158.317 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.274 local terms energy: -102.114490 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -139.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.480319 (E_RNA) where: Base-Base interactions energy: -64.392 where: short stacking energy: -41.977 Base-Backbone interact. energy: -1.273 local terms energy: -73.815006 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -122.229436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.229436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.229436 (E_RNA) where: Base-Base interactions energy: -52.836 where: short stacking energy: -29.051 Base-Backbone interact. energy: -1.658 local terms energy: -67.735096 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: 0.244 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -132.280291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.280291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.280291 (E_RNA) where: Base-Base interactions energy: -55.225 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.587 local terms energy: -76.468464 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -3.493 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -383.431647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.431647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.431647 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -119.926 Base-Backbone interact. energy: 0.456 local terms energy: -135.419160 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -378.656782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.656782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.656782 (E_RNA) where: Base-Base interactions energy: -254.735 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.423 local terms energy: -123.498852 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -353.934316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934316 (E_RNA) where: Base-Base interactions energy: -237.890 where: short stacking energy: -126.197 Base-Backbone interact. energy: -1.401 local terms energy: -114.643691 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -326.529126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529126 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.606 local terms energy: -123.779084 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.448 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -207.498253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498253 (E_RNA) where: Base-Base interactions energy: -98.885 where: short stacking energy: -75.000 Base-Backbone interact. energy: -0.438 local terms energy: -108.175395 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -259.306622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.306622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.306622 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.273 local terms energy: -108.121685 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -309.873011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.873011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.873011 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -93.660 Base-Backbone interact. energy: 0.452 local terms energy: -100.941648 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -141.348950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348950 (E_RNA) where: Base-Base interactions energy: -61.034 where: short stacking energy: -58.167 Base-Backbone interact. energy: 0.043 local terms energy: -80.357584 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -121.423497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.423497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.423497 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -38.737 Base-Backbone interact. energy: 0.733 local terms energy: -79.978610 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -135.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.538016 (E_RNA) where: Base-Base interactions energy: -56.366 where: short stacking energy: -51.841 Base-Backbone interact. energy: -0.413 local terms energy: -78.759697 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -1.967 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -386.193214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193214 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.462 local terms energy: -130.189123 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -387.181174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181174 (E_RNA) where: Base-Base interactions energy: -270.979 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.010 local terms energy: -116.213023 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -362.691916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.691916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691916 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.757 local terms energy: -131.845982 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -36.086 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -317.955833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.955833 (E_RNA) where: Base-Base interactions energy: -197.190 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.656 local terms energy: -120.110126 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -207.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860846 (E_RNA) where: Base-Base interactions energy: -107.938 where: short stacking energy: -73.805 Base-Backbone interact. energy: 1.545 local terms energy: -101.467690 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -323.391072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.391072 (E_RNA) where: Base-Base interactions energy: -217.469 where: short stacking energy: -98.215 Base-Backbone interact. energy: -1.054 local terms energy: -104.867667 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.507 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -236.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.998704 (E_RNA) where: Base-Base interactions energy: -138.603 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.735 local terms energy: -97.660919 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -17.045 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -136.781861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.781861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.781861 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.303 local terms energy: -69.877987 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -117.032365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032365 (E_RNA) where: Base-Base interactions energy: -57.243 where: short stacking energy: -56.255 Base-Backbone interact. energy: -1.058 local terms energy: -58.731320 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -4.976 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -129.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.956098 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.593 local terms energy: -79.840678 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -380.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600353 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.559 local terms energy: -135.738936 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -388.199169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199169 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.264 local terms energy: -131.130787 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -327.162569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162569 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.010 local terms energy: -122.263147 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -349.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427760 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.038 local terms energy: -123.938722 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -352.232157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232157 (E_RNA) where: Base-Base interactions energy: -232.843 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.405 local terms energy: -118.984235 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -31.817 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: 206 Temperature: 1.150000 Total energy: -170.758079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.758079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.758079 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -68.491 Base-Backbone interact. energy: -1.059 local terms energy: -82.378987 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -262.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.759218 (E_RNA) where: Base-Base interactions energy: -167.289 where: short stacking energy: -81.250 Base-Backbone interact. energy: 0.073 local terms energy: -95.543622 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -20.577 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -132.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.359940 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.357 local terms energy: -81.402784 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -141.550749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.550749 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.295 local terms energy: -82.914238 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -16.148 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -105.605735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.605735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.605735 (E_RNA) where: Base-Base interactions energy: -32.027 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.432 local terms energy: -73.146495 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 1.924 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -379.128040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.128040 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.002 local terms energy: -123.669845 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -341.521617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.521617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.521617 (E_RNA) where: Base-Base interactions energy: -232.458 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.386 local terms energy: -108.677478 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -373.075735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.075735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.075735 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.173 local terms energy: -129.418339 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -364.723170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.723170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.723170 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.637 local terms energy: -118.787747 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -327.191880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.191880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.191880 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.080 local terms energy: -107.339427 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -278.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.815825 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.219 local terms energy: -114.324505 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -20.379 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -161.747167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.747167 (E_RNA) where: Base-Base interactions energy: -73.943 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.484 local terms energy: -87.320109 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -7.941 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: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -157.191597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.191597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.191597 (E_RNA) where: Base-Base interactions energy: -81.034 where: short stacking energy: -40.656 Base-Backbone interact. energy: -1.713 local terms energy: -74.444659 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.330 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -143.179513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.179513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.179513 (E_RNA) where: Base-Base interactions energy: -64.781 where: short stacking energy: -43.116 Base-Backbone interact. energy: -1.750 local terms energy: -76.647731 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -130.103025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.103025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.103025 (E_RNA) where: Base-Base interactions energy: -44.393 where: short stacking energy: -34.458 Base-Backbone interact. energy: 0.567 local terms energy: -86.276469 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.489 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -376.327745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327745 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.107 local terms energy: -125.594077 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -341.088626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.088626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.088626 (E_RNA) where: Base-Base interactions energy: -215.322 where: short stacking energy: -125.763 Base-Backbone interact. energy: 1.067 local terms energy: -126.833521 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -31.180 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -375.904365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904365 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.135 local terms energy: -119.557415 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -365.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.765349 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -110.450 Base-Backbone interact. energy: -1.653 local terms energy: -115.214459 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -294.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.495243 (E_RNA) where: Base-Base interactions energy: -185.128 where: short stacking energy: -118.983 Base-Backbone interact. energy: -2.128 local terms energy: -107.239221 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -273.207316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.207316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207316 (E_RNA) where: Base-Base interactions energy: -172.561 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.728 local terms energy: -99.918280 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -183.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.080729 (E_RNA) where: Base-Base interactions energy: -100.092 where: short stacking energy: -64.609 Base-Backbone interact. energy: 0.500 local terms energy: -83.488258 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -9.809 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -150.191895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.191895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.191895 (E_RNA) where: Base-Base interactions energy: -57.683 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.686 local terms energy: -91.822778 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -130.293076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.293076 (E_RNA) where: Base-Base interactions energy: -53.895 where: short stacking energy: -45.320 Base-Backbone interact. energy: 4.506 local terms energy: -80.904951 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -115.838564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.838564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.838564 (E_RNA) where: Base-Base interactions energy: -43.213 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.663 local terms energy: -71.962723 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -381.420492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420492 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.913 local terms energy: -127.584459 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -374.358578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.358578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.358578 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.485 local terms energy: -120.648571 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -331.548426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548426 (E_RNA) where: Base-Base interactions energy: -209.211 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.158 local terms energy: -122.179451 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -389.946792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946792 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.587 local terms energy: -126.315264 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -34.968 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -282.357208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.357208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.357208 (E_RNA) where: Base-Base interactions energy: -168.597 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.163 local terms energy: -113.597175 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -234.139793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.139793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.139793 (E_RNA) where: Base-Base interactions energy: -133.073 where: short stacking energy: -72.148 Base-Backbone interact. energy: 2.902 local terms energy: -103.968991 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -160.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.466782 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.208 local terms energy: -91.980134 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -137.072253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.072253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.072253 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -51.964 Base-Backbone interact. energy: -0.664 local terms energy: -81.170835 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -135.114125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.114125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.114125 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -34.503 Base-Backbone interact. energy: 0.250 local terms energy: -83.600584 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -149.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.682764 (E_RNA) where: Base-Base interactions energy: -80.680 where: short stacking energy: -47.275 Base-Backbone interact. energy: -1.475 local terms energy: -67.527005 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -378.456126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.456126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.456126 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.209 local terms energy: -127.539790 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -374.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719900 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.276 local terms energy: -123.741516 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -370.895688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895688 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -120.859 Base-Backbone interact. energy: -1.001 local terms energy: -118.007311 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -312.949495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.949495 (E_RNA) where: Base-Base interactions energy: -196.395 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.583 local terms energy: -115.971310 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -27.064 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -270.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.069566 (E_RNA) where: Base-Base interactions energy: -149.859 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.110 local terms energy: -120.100651 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -25.748 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -272.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.367010 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.226 local terms energy: -105.901631 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -149.782985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.782985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.782985 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.398 local terms energy: -80.708617 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -134.842611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.842611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.842611 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -29.495 Base-Backbone interact. energy: 1.300 local terms energy: -80.359169 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -153.420986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.420986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.420986 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.242 local terms energy: -81.223535 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -127.848567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.848567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.848567 (E_RNA) where: Base-Base interactions energy: -43.742 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.115 local terms energy: -83.991707 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -385.706968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706968 (E_RNA) where: Base-Base interactions energy: -253.371 where: short stacking energy: -125.351 Base-Backbone interact. energy: -0.400 local terms energy: -131.935877 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -380.965117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965117 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.084 local terms energy: -129.175844 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -365.545723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545723 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.010 local terms energy: -122.726920 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.211 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -321.513224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.513224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.513224 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -102.773 Base-Backbone interact. energy: -2.280 local terms energy: -122.000492 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -33.265 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: 211 Temperature: 1.100000 Total energy: -270.304198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.304198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.304198 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.162 local terms energy: -110.605664 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -25.555 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -262.862516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.862516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.862516 (E_RNA) where: Base-Base interactions energy: -166.400 where: short stacking energy: -92.676 Base-Backbone interact. energy: 5.345 local terms energy: -101.808009 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -18.376 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -144.386203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.386203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.386203 (E_RNA) where: Base-Base interactions energy: -56.402 where: short stacking energy: -43.358 Base-Backbone interact. energy: 1.024 local terms energy: -89.008111 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -6.172 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -174.743742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.743742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.743742 (E_RNA) where: Base-Base interactions energy: -79.534 where: short stacking energy: -70.551 Base-Backbone interact. energy: -1.400 local terms energy: -93.809541 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -149.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.271876 (E_RNA) where: Base-Base interactions energy: -76.139 where: short stacking energy: -44.895 Base-Backbone interact. energy: -1.616 local terms energy: -71.516434 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -126.974697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974697 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -45.934 Base-Backbone interact. energy: -0.756 local terms energy: -78.640331 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -394.143271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.143271 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.283 local terms energy: -134.404867 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.736 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -391.207457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207457 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.586 local terms energy: -129.041008 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -340.424123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.424123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.424123 (E_RNA) where: Base-Base interactions energy: -211.496 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.023 local terms energy: -128.904805 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -41.237 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -362.061212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061212 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -106.856 Base-Backbone interact. energy: -1.757 local terms energy: -132.858836 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -268.197494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.197494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.197494 (E_RNA) where: Base-Base interactions energy: -167.995 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.537 local terms energy: -99.665643 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -267.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.940836 (E_RNA) where: Base-Base interactions energy: -158.333 where: short stacking energy: -86.930 Base-Backbone interact. energy: -1.067 local terms energy: -108.541067 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -142.233763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.233763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.233763 (E_RNA) where: Base-Base interactions energy: -63.688 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.426 local terms energy: -78.120471 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -5.864 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -173.171547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.171547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.171547 (E_RNA) where: Base-Base interactions energy: -99.346 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.235 local terms energy: -73.590912 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -129.021458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.021458 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.379 local terms energy: -75.578318 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.787 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -124.118733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.118733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.118733 (E_RNA) where: Base-Base interactions energy: -50.351 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.296 local terms energy: -73.471889 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -6.871 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -383.274469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274469 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.872 local terms energy: -128.997342 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -386.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.528800 (E_RNA) where: Base-Base interactions energy: -253.138 where: short stacking energy: -122.546 Base-Backbone interact. energy: -1.521 local terms energy: -131.869534 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.195 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -314.880748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.880748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.880748 (E_RNA) where: Base-Base interactions energy: -195.749 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.498 local terms energy: -118.633339 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -355.748564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.748564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.748564 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.001 local terms energy: -125.504951 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -289.900786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.900786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.900786 (E_RNA) where: Base-Base interactions energy: -182.042 where: short stacking energy: -103.502 Base-Backbone interact. energy: -0.811 local terms energy: -107.048381 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -256.034724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.034724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.034724 (E_RNA) where: Base-Base interactions energy: -159.773 where: short stacking energy: -87.175 Base-Backbone interact. energy: -1.002 local terms energy: -95.258951 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -156.942051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.942051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.942051 (E_RNA) where: Base-Base interactions energy: -74.803 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.302 local terms energy: -81.836660 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -3.992 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -142.874743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.874743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.874743 (E_RNA) where: Base-Base interactions energy: -56.567 where: short stacking energy: -53.586 Base-Backbone interact. energy: 0.512 local terms energy: -86.819324 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.399 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -130.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.343659 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.607 local terms energy: -77.196787 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -128.009771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009771 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -46.781 Base-Backbone interact. energy: -1.304 local terms energy: -74.893642 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -393.126329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.126329 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -119.701 Base-Backbone interact. energy: -2.172 local terms energy: -140.597876 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -36.550 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -399.946261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.946261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.946261 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.496 local terms energy: -121.661329 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -358.958087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.958087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958087 (E_RNA) where: Base-Base interactions energy: -231.512 where: short stacking energy: -101.944 Base-Backbone interact. energy: -0.148 local terms energy: -127.298367 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -31.716 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -318.477973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.477973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477973 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.456 local terms energy: -116.592048 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -27.430 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -295.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.324962 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.074 local terms energy: -105.675037 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -244.463201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.463201 (E_RNA) where: Base-Base interactions energy: -139.783 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.530 local terms energy: -104.149845 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -13.423 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: 214 Temperature: 1.200000 Total energy: -157.820313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.820313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.820313 (E_RNA) where: Base-Base interactions energy: -78.371 where: short stacking energy: -59.781 Base-Backbone interact. energy: 2.827 local terms energy: -82.276695 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -147.621504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621504 (E_RNA) where: Base-Base interactions energy: -66.139 where: short stacking energy: -36.778 Base-Backbone interact. energy: 1.661 local terms energy: -83.143140 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -127.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.082901 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -50.823 Base-Backbone interact. energy: 0.331 local terms energy: -74.757840 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -119.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.972225 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -42.086 Base-Backbone interact. energy: -1.259 local terms energy: -68.813968 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -385.693759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693759 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -107.813 Base-Backbone interact. energy: -1.450 local terms energy: -124.551375 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -386.599934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599934 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.875 local terms energy: -119.797847 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -366.875036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875036 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.056 local terms energy: -122.525549 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -306.742404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.742404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.742404 (E_RNA) where: Base-Base interactions energy: -196.895 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.012 local terms energy: -109.836263 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -313.075205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075205 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -95.222 Base-Backbone interact. energy: -0.422 local terms energy: -116.395265 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -153.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.383688 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.496 local terms energy: -103.908884 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -236.690943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.690943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.690943 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.166 local terms energy: -95.662284 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -158.306952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.306952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.306952 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.290 local terms energy: -88.351792 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -126.832571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.832571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.832571 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -38.062 Base-Backbone interact. energy: 0.415 local terms energy: -80.796077 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -115.696026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.696026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.696026 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -37.363 Base-Backbone interact. energy: -0.131 local terms energy: -74.918171 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -400.720746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.720746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.720746 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.218 local terms energy: -132.391353 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -33.532 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -382.747040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.747040 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.350 local terms energy: -135.100404 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -371.806936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.806936 (E_RNA) where: Base-Base interactions energy: -242.373 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.369 local terms energy: -129.065158 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -31.064 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: 216 Temperature: 1.050000 Total energy: -310.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212971 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -100.505 Base-Backbone interact. energy: -1.211 local terms energy: -109.499548 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -311.147353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147353 (E_RNA) where: Base-Base interactions energy: -203.593 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.372 local terms energy: -107.181837 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -27.788 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -160.005236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.005236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.005236 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.280 local terms energy: -103.231818 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -11.349 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -158.496560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.496560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.496560 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -51.731 Base-Backbone interact. energy: -1.793 local terms energy: -75.628251 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -11.425 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -184.984463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.984463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.984463 (E_RNA) where: Base-Base interactions energy: -95.549 where: short stacking energy: -49.499 Base-Backbone interact. energy: 2.240 local terms energy: -91.675653 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -119.890923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.890923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.890923 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -32.986 Base-Backbone interact. energy: 0.159 local terms energy: -74.964247 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -127.804275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.804275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.804275 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -39.482 Base-Backbone interact. energy: -1.233 local terms energy: -77.276565 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -403.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.359080 (E_RNA) where: Base-Base interactions energy: -273.640 where: short stacking energy: -126.991 Base-Backbone interact. energy: -1.402 local terms energy: -128.317593 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -392.622781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.622781 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.481 local terms energy: -130.019181 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -34.113 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -377.723543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.723543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.723543 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.771 local terms energy: -131.494331 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -311.643792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643792 (E_RNA) where: Base-Base interactions energy: -198.247 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.508 local terms energy: -112.888811 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -316.988366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.988366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.988366 (E_RNA) where: Base-Base interactions energy: -204.921 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.867 local terms energy: -111.200704 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.179 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -138.426841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.426841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426841 (E_RNA) where: Base-Base interactions energy: -61.159 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.169 local terms energy: -77.098510 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -157.863559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863559 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.160 local terms energy: -91.073796 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.740 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -136.559929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.559929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.559929 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -59.533 Base-Backbone interact. energy: 3.156 local terms energy: -71.653336 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -130.287109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.287109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.287109 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -34.876 Base-Backbone interact. energy: 0.572 local terms energy: -78.583777 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -123.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.137113 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -32.084 Base-Backbone interact. energy: 0.459 local terms energy: -87.286077 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -7.004 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -400.904564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.904564 (E_RNA) where: Base-Base interactions energy: -263.412 where: short stacking energy: -122.666 Base-Backbone interact. energy: -1.055 local terms energy: -136.437563 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -378.871128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.871128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871128 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.602 local terms energy: -119.539340 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -363.436870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.436870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.436870 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.001 local terms energy: -127.023373 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -328.179683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.179683 (E_RNA) where: Base-Base interactions energy: -205.646 where: short stacking energy: -106.409 Base-Backbone interact. energy: 0.080 local terms energy: -122.613643 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.514 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -304.331980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.331980 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.380 local terms energy: -109.713134 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -27.906 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -164.753145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.753145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.753145 (E_RNA) where: Base-Base interactions energy: -79.833 where: short stacking energy: -47.062 Base-Backbone interact. energy: 0.236 local terms energy: -85.156030 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -7.336 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: 218 Temperature: 1.200000 Total energy: -144.640010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.640010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.640010 (E_RNA) where: Base-Base interactions energy: -57.632 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.413 local terms energy: -86.594533 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -137.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.115501 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -38.574 Base-Backbone interact. energy: 0.704 local terms energy: -88.618443 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.318 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -119.825038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.825038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.825038 (E_RNA) where: Base-Base interactions energy: -45.564 where: short stacking energy: -33.894 Base-Backbone interact. energy: -0.356 local terms energy: -73.904906 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -113.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.227169 (E_RNA) where: Base-Base interactions energy: -46.323 where: short stacking energy: -44.901 Base-Backbone interact. energy: 1.083 local terms energy: -67.987604 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -401.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716560 (E_RNA) where: Base-Base interactions energy: -255.837 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.129 local terms energy: -145.750506 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -379.360793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360793 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.523 local terms energy: -129.015559 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -39.641 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -379.775346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.775346 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.557 local terms energy: -128.514001 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.774 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: 219 Temperature: 1.050000 Total energy: -355.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.653407 (E_RNA) where: Base-Base interactions energy: -229.975 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.123 local terms energy: -125.555812 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -33.877 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -288.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.759613 (E_RNA) where: Base-Base interactions energy: -181.907 where: short stacking energy: -92.752 Base-Backbone interact. energy: 2.825 local terms energy: -109.677614 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -22.796 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -148.657305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.657305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.657305 (E_RNA) where: Base-Base interactions energy: -48.287 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.214 local terms energy: -100.156226 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -146.577115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.577115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.577115 (E_RNA) where: Base-Base interactions energy: -65.266 where: short stacking energy: -65.224 Base-Backbone interact. energy: 0.763 local terms energy: -82.074409 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -134.146636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.146636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.146636 (E_RNA) where: Base-Base interactions energy: -60.758 where: short stacking energy: -42.941 Base-Backbone interact. energy: 0.660 local terms energy: -74.049217 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -144.612333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.612333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.612333 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -41.350 Base-Backbone interact. energy: 3.028 local terms energy: -86.271310 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -118.521370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.521370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.521370 (E_RNA) where: Base-Base interactions energy: -37.482 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.669 local terms energy: -80.370204 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -394.761713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.761713 (E_RNA) where: Base-Base interactions energy: -255.420 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.207 local terms energy: -139.134403 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -393.625981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.625981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625981 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.462 local terms energy: -130.101940 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -31.122 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -376.559428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559428 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -115.484 Base-Backbone interact. energy: -3.106 local terms energy: -119.421044 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -30.836 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -352.040440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040440 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.904 local terms energy: -125.767823 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -282.133712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.133712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.133712 (E_RNA) where: Base-Base interactions energy: -165.128 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.204 local terms energy: -116.801340 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -22.072 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -168.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.666889 (E_RNA) where: Base-Base interactions energy: -73.207 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.231 local terms energy: -95.228753 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -181.683545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.683545 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.120 local terms energy: -95.609006 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -142.526208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526208 (E_RNA) where: Base-Base interactions energy: -63.921 where: short stacking energy: -57.010 Base-Backbone interact. energy: 0.250 local terms energy: -78.854674 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -128.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.737429 (E_RNA) where: Base-Base interactions energy: -52.579 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.085 local terms energy: -76.073347 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -125.906210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.906210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.906210 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.345 local terms energy: -83.909053 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -387.708321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.708321 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -116.770 Base-Backbone interact. energy: -1.284 local terms energy: -135.023962 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -380.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342201 (E_RNA) where: Base-Base interactions energy: -260.526 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.301 local terms energy: -119.515948 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -378.776116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.776116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776116 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.217 local terms energy: -123.059893 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -34.785 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -360.928958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928958 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.501 local terms energy: -125.873379 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -321.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.281704 (E_RNA) where: Base-Base interactions energy: -190.321 where: short stacking energy: -104.216 Base-Backbone interact. energy: -1.385 local terms energy: -129.575664 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -28.586 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -174.401109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.401109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.401109 (E_RNA) where: Base-Base interactions energy: -80.481 where: short stacking energy: -68.983 Base-Backbone interact. energy: -1.538 local terms energy: -92.381811 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -155.387105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387105 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.403 local terms energy: -89.238443 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -146.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.431258 (E_RNA) where: Base-Base interactions energy: -60.594 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.166 local terms energy: -85.671397 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.811 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -121.691475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.691475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.691475 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -46.711 Base-Backbone interact. energy: 0.459 local terms energy: -70.523968 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -120.605348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.605348 (E_RNA) where: Base-Base interactions energy: -47.944 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.298 local terms energy: -72.363238 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -376.190879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.190879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.190879 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.101 local terms energy: -130.744596 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -390.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038244 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -110.613 Base-Backbone interact. energy: -1.527 local terms energy: -128.127227 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -378.598745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.598745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598745 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -118.096 Base-Backbone interact. energy: -2.164 local terms energy: -133.214234 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -336.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.140501 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.052 local terms energy: -109.059492 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -319.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337809 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -106.525 Base-Backbone interact. energy: 3.359 local terms energy: -124.476203 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -152.877610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.877610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.877610 (E_RNA) where: Base-Base interactions energy: -59.143 where: short stacking energy: -53.400 Base-Backbone interact. energy: -0.294 local terms energy: -93.441071 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -148.787100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.787100 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.363 local terms energy: -74.711063 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.767 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -142.336621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.336621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.336621 (E_RNA) where: Base-Base interactions energy: -77.928 where: short stacking energy: -51.108 Base-Backbone interact. energy: -0.311 local terms energy: -64.098049 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -120.746891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.746891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.746891 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.407 local terms energy: -73.525709 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -0.647 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -116.996819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.996819 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -34.803 Base-Backbone interact. energy: 2.385 local terms energy: -73.921346 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -372.106259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.106259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.106259 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -112.526 Base-Backbone interact. energy: -1.400 local terms energy: -128.969312 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -383.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804059 (E_RNA) where: Base-Base interactions energy: -247.799 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.592 local terms energy: -135.412748 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -36.115 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -377.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381627 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.288 local terms energy: -114.739664 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -25.906 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -341.965983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.965983 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.099 local terms energy: -113.764856 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -28.651 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -307.131024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.131024 (E_RNA) where: Base-Base interactions energy: -196.438 where: short stacking energy: -106.081 Base-Backbone interact. energy: -1.718 local terms energy: -108.975112 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -165.278247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.278247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.278247 (E_RNA) where: Base-Base interactions energy: -80.096 where: short stacking energy: -68.265 Base-Backbone interact. energy: 0.512 local terms energy: -85.693749 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -10.911 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -171.787596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.787596 (E_RNA) where: Base-Base interactions energy: -77.002 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.495 local terms energy: -94.290027 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -138.910709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.910709 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -50.936 Base-Backbone interact. energy: 0.816 local terms energy: -82.807108 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -136.846192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.846192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.846192 (E_RNA) where: Base-Base interactions energy: -51.298 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.549 local terms energy: -84.999069 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.677080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.677080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.677080 (E_RNA) where: Base-Base interactions energy: -60.304 where: short stacking energy: -55.341 Base-Backbone interact. energy: 0.748 local terms energy: -75.120350 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -387.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436948 (E_RNA) where: Base-Base interactions energy: -256.923 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.420 local terms energy: -130.094231 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.275 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -381.394530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.394530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.394530 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -115.036 Base-Backbone interact. energy: -0.005 local terms energy: -129.781480 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -32.068 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -380.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.740393 (E_RNA) where: Base-Base interactions energy: -244.928 where: short stacking energy: -122.156 Base-Backbone interact. energy: -1.069 local terms energy: -134.743669 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -334.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.402025 (E_RNA) where: Base-Base interactions energy: -219.115 where: short stacking energy: -106.886 Base-Backbone interact. energy: 0.924 local terms energy: -116.210984 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -285.498038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.498038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.498038 (E_RNA) where: Base-Base interactions energy: -172.468 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.255 local terms energy: -112.775727 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -170.303897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.303897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.303897 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -65.362 Base-Backbone interact. energy: -1.175 local terms energy: -85.753827 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -9.232 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -146.920682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.920682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.920682 (E_RNA) where: Base-Base interactions energy: -62.462 where: short stacking energy: -52.754 Base-Backbone interact. energy: -1.153 local terms energy: -83.305741 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -143.982727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.982727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.982727 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.530 local terms energy: -86.065680 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -128.341752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.341752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.341752 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.062 local terms energy: -81.079314 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -122.606017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.606017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.606017 (E_RNA) where: Base-Base interactions energy: -53.206 where: short stacking energy: -40.589 Base-Backbone interact. energy: -1.804 local terms energy: -67.595761 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -389.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.465816 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.350 local terms energy: -138.642128 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -388.198435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198435 (E_RNA) where: Base-Base interactions energy: -258.723 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.313 local terms energy: -129.162673 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -364.238055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238055 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -118.402 Base-Backbone interact. energy: 0.295 local terms energy: -122.925282 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -36.529 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -313.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.951062 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.290 local terms energy: -121.258094 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -298.343485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.343485 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.749 local terms energy: -112.636694 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -173.724127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.724127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.724127 (E_RNA) where: Base-Base interactions energy: -82.703 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.379 local terms energy: -90.642670 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -170.550043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.550043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.550043 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.177 local terms energy: -94.028575 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -13.649 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -145.124211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.124211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.124211 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.223 local terms energy: -87.919961 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -133.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321470 (E_RNA) where: Base-Base interactions energy: -68.015 where: short stacking energy: -45.952 Base-Backbone interact. energy: 0.510 local terms energy: -65.816273 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -123.949382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.949382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.949382 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -32.495 Base-Backbone interact. energy: -1.006 local terms energy: -73.007649 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -0.205 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -385.346434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.346434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.346434 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.208 local terms energy: -130.497500 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -29.471 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -395.126166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126166 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.136 local terms energy: -137.974793 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -34.735 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: 226 Temperature: 1.000000 Total energy: -346.471247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.471247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.471247 (E_RNA) where: Base-Base interactions energy: -221.829 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.181 local terms energy: -124.461133 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.432 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -361.455859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.455859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.455859 (E_RNA) where: Base-Base interactions energy: -237.669 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.036 local terms energy: -123.751477 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -313.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214621 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -101.839 Base-Backbone interact. energy: -1.225 local terms energy: -109.568787 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -188.293794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.293794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.293794 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -64.176 Base-Backbone interact. energy: -0.418 local terms energy: -89.326610 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -150.958885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.958885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.958885 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -46.195 Base-Backbone interact. energy: -1.654 local terms energy: -82.874542 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -144.946861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.946861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.946861 (E_RNA) where: Base-Base interactions energy: -56.854 where: short stacking energy: -45.323 Base-Backbone interact. energy: -0.144 local terms energy: -87.948438 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -135.600430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.600430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.600430 (E_RNA) where: Base-Base interactions energy: -55.541 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.440 local terms energy: -79.619269 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -125.133011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.133011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.133011 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.150 local terms energy: -78.733085 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -401.862928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.862928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862928 (E_RNA) where: Base-Base interactions energy: -271.895 where: short stacking energy: -113.198 Base-Backbone interact. energy: 0.471 local terms energy: -130.439624 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.860 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -391.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550263 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.451 local terms energy: -125.880541 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -351.303819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.303819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.303819 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -99.553 Base-Backbone interact. energy: 1.394 local terms energy: -122.112247 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -28.152 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -345.033549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.033549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.033549 (E_RNA) where: Base-Base interactions energy: -230.175 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.174 local terms energy: -114.684785 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -30.496 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -293.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.521628 (E_RNA) where: Base-Base interactions energy: -189.794 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.055 local terms energy: -103.672131 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -186.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.728916 (E_RNA) where: Base-Base interactions energy: -105.809 where: short stacking energy: -70.974 Base-Backbone interact. energy: -1.464 local terms energy: -79.456329 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.660 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -162.979720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.979720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.979720 (E_RNA) where: Base-Base interactions energy: -89.781 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.130 local terms energy: -73.068992 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -130.776033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.776033 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -44.284 Base-Backbone interact. energy: 0.954 local terms energy: -87.160296 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -119.173971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.173971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.173971 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.439 local terms energy: -77.484507 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: 4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -144.978999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.978999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.978999 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.231 local terms energy: -75.252991 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -6.829 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -397.665614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.665614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.665614 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.299 local terms energy: -125.326422 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -30.666 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -386.501221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501221 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -118.138 Base-Backbone interact. energy: -0.229 local terms energy: -124.084266 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.125 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -355.370452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.370452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.370452 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -114.233 Base-Backbone interact. energy: 1.476 local terms energy: -115.295614 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -347.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.135682 (E_RNA) where: Base-Base interactions energy: -224.719 where: short stacking energy: -103.911 Base-Backbone interact. energy: 0.038 local terms energy: -122.454711 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -30.375 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -317.769752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.769752 (E_RNA) where: Base-Base interactions energy: -193.229 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.041 local terms energy: -124.500117 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -222.919940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.919940 (E_RNA) where: Base-Base interactions energy: -123.025 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.386 local terms energy: -99.509795 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -21.103 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -142.078204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.078204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.078204 (E_RNA) where: Base-Base interactions energy: -59.749 where: short stacking energy: -49.419 Base-Backbone interact. energy: 0.055 local terms energy: -82.384159 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -141.989889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.989889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.989889 (E_RNA) where: Base-Base interactions energy: -60.060 where: short stacking energy: -49.560 Base-Backbone interact. energy: 1.348 local terms energy: -83.277517 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -131.943862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943862 (E_RNA) where: Base-Base interactions energy: -59.528 where: short stacking energy: -38.788 Base-Backbone interact. energy: -0.642 local terms energy: -71.773632 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -136.158845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.158845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.158845 (E_RNA) where: Base-Base interactions energy: -65.806 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.157 local terms energy: -70.196156 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -394.732000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.732000 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -100.842 Base-Backbone interact. energy: 0.652 local terms energy: -131.759884 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -30.774 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -388.304429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.304429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304429 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.491 local terms energy: -117.238601 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -358.995920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.995920 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.142 local terms energy: -119.053117 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -350.590272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.590272 (E_RNA) where: Base-Base interactions energy: -237.997 where: short stacking energy: -111.619 Base-Backbone interact. energy: -0.278 local terms energy: -112.315253 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -27.245 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -319.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264475 (E_RNA) where: Base-Base interactions energy: -192.273 where: short stacking energy: -101.983 Base-Backbone interact. energy: -2.000 local terms energy: -124.991473 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -32.912 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: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -234.672268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.672268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.672268 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.063 local terms energy: -100.358163 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -145.275764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.275764 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -35.469 Base-Backbone interact. energy: 0.026 local terms energy: -87.373602 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -143.473390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473390 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.549 local terms energy: -91.113608 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -128.171996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.171996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.171996 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -44.963 Base-Backbone interact. energy: -1.994 local terms energy: -81.214426 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -116.703094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.703094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.703094 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -40.122 Base-Backbone interact. energy: 1.088 local terms energy: -75.728823 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -2.627 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -407.515929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.515929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.515929 (E_RNA) where: Base-Base interactions energy: -274.777 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.479 local terms energy: -132.260382 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -389.900902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900902 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -107.113 Base-Backbone interact. energy: -1.526 local terms energy: -125.180920 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -373.694880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694880 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.259 local terms energy: -133.313545 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -345.358563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.358563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.358563 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.159 local terms energy: -128.469255 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -34.430 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -248.755698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.755698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.755698 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -74.379 Base-Backbone interact. energy: -1.168 local terms energy: -106.185323 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -18.221 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -305.177090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177090 (E_RNA) where: Base-Base interactions energy: -198.778 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.554 local terms energy: -105.845036 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -139.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.777350 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.766 local terms energy: -88.320926 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -139.276968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.276968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.276968 (E_RNA) where: Base-Base interactions energy: -60.856 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.359 local terms energy: -78.061929 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -127.357589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357589 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -51.288 Base-Backbone interact. energy: 1.848 local terms energy: -77.878671 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.854 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -123.583622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.583622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.583622 (E_RNA) where: Base-Base interactions energy: -52.773 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.237 local terms energy: -70.573047 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -390.129965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.129965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.129965 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -111.857 Base-Backbone interact. energy: -1.146 local terms energy: -126.530385 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -378.085652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.085652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085652 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.829 local terms energy: -129.219983 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -358.142991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142991 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.638 local terms energy: -132.506967 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -35.349 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -347.816623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.816623 (E_RNA) where: Base-Base interactions energy: -227.077 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.065 local terms energy: -120.674594 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.406 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -239.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.544639 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -86.607 Base-Backbone interact. energy: 0.254 local terms energy: -91.088089 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -305.383105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.383105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.383105 (E_RNA) where: Base-Base interactions energy: -188.354 where: short stacking energy: -100.343 Base-Backbone interact. energy: 1.010 local terms energy: -118.039733 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -27.191 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -183.215582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.215582 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -56.471 Base-Backbone interact. energy: -0.694 local terms energy: -82.865827 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -144.027146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.027146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.027146 (E_RNA) where: Base-Base interactions energy: -60.306 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.232 local terms energy: -83.489113 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -141.592529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.592529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.592529 (E_RNA) where: Base-Base interactions energy: -55.660 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.334 local terms energy: -85.599163 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -142.295184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.295184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.295184 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -61.892 Base-Backbone interact. energy: 0.891 local terms energy: -76.342724 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -389.593879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.593879 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.335 local terms energy: -137.099486 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -34.515 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -384.124728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.124728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.124728 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -114.504 Base-Backbone interact. energy: 0.162 local terms energy: -123.767648 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -355.011766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011766 (E_RNA) where: Base-Base interactions energy: -237.918 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.105 local terms energy: -116.988850 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -33.567 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: 232 Temperature: 1.050000 Total energy: -324.822127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822127 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.538 local terms energy: -117.994053 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -25.705 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -312.953048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953048 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.050 local terms energy: -115.502961 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -268.464537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.464537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.464537 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.062 local terms energy: -98.316454 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -182.759795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.759795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.759795 (E_RNA) where: Base-Base interactions energy: -90.240 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.060 local terms energy: -92.459533 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -131.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.202755 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -40.765 Base-Backbone interact. energy: 0.967 local terms energy: -82.361548 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -128.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.670553 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -35.651 Base-Backbone interact. energy: -2.946 local terms energy: -79.794341 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -133.145543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.145543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.145543 (E_RNA) where: Base-Base interactions energy: -53.892 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.419 local terms energy: -78.835262 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -399.347291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.347291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.347291 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -116.600 Base-Backbone interact. energy: -1.759 local terms energy: -130.810886 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.297 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -388.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329219 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -101.620 Base-Backbone interact. energy: -1.047 local terms energy: -131.549149 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -358.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205106 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.034 local terms energy: -117.267741 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -32.072 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -335.789417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789417 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.275 local terms energy: -120.188943 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -29.582 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: 233 Temperature: 1.100000 Total energy: -306.592068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592068 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.045 local terms energy: -121.591884 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -272.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616693 (E_RNA) where: Base-Base interactions energy: -164.243 where: short stacking energy: -92.714 Base-Backbone interact. energy: 0.590 local terms energy: -108.963617 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -27.198 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -144.520087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.520087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.520087 (E_RNA) where: Base-Base interactions energy: -58.861 where: short stacking energy: -47.298 Base-Backbone interact. energy: 0.050 local terms energy: -85.708615 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.561 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -142.353895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.353895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.353895 (E_RNA) where: Base-Base interactions energy: -56.670 where: short stacking energy: -56.329 Base-Backbone interact. energy: 1.698 local terms energy: -87.381662 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -124.626798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.626798 (E_RNA) where: Base-Base interactions energy: -43.564 where: short stacking energy: -40.163 Base-Backbone interact. energy: -1.003 local terms energy: -80.059564 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -125.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.223597 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -39.218 Base-Backbone interact. energy: 0.460 local terms energy: -80.644502 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -382.585763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.585763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585763 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.942 local terms energy: -125.846161 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -387.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.743524 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.589 local terms energy: -127.275727 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -336.733114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.733114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.733114 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.256 local terms energy: -121.249285 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -358.235968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.235968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.235968 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.483 local terms energy: -120.029708 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.343 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: 234 Temperature: 1.100000 Total energy: -289.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.213881 (E_RNA) where: Base-Base interactions energy: -182.881 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.038 local terms energy: -106.293916 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -25.635 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -280.783294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.783294 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.171 local terms energy: -110.526726 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -26.153 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -156.487334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.487334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.487334 (E_RNA) where: Base-Base interactions energy: -61.813 where: short stacking energy: -60.331 Base-Backbone interact. energy: -0.756 local terms energy: -93.918420 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -141.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.450476 (E_RNA) where: Base-Base interactions energy: -50.404 where: short stacking energy: -43.668 Base-Backbone interact. energy: 0.958 local terms energy: -92.004368 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -4.495 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -143.421786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.421786 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -41.557 Base-Backbone interact. energy: -0.829 local terms energy: -90.243272 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -118.361646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.361646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.361646 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.662 local terms energy: -77.832299 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -396.479899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479899 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -119.000 Base-Backbone interact. energy: 0.628 local terms energy: -133.868719 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -385.597705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.597705 (E_RNA) where: Base-Base interactions energy: -254.177 where: short stacking energy: -114.336 Base-Backbone interact. energy: -1.850 local terms energy: -129.571055 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -31.118 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -343.694008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.694008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.694008 (E_RNA) where: Base-Base interactions energy: -225.456 where: short stacking energy: -108.976 Base-Backbone interact. energy: -1.356 local terms energy: -116.881582 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -371.259111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.259111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259111 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.158 local terms energy: -125.977609 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -35.201 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -289.910412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.910412 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.846 local terms energy: -99.909325 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -277.238181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.238181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.238181 (E_RNA) where: Base-Base interactions energy: -162.730 where: short stacking energy: -89.573 Base-Backbone interact. energy: -1.226 local terms energy: -113.282380 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -150.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.032994 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.819 local terms energy: -93.313170 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -0.988 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -155.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.992641 (E_RNA) where: Base-Base interactions energy: -85.328 where: short stacking energy: -66.459 Base-Backbone interact. energy: 1.491 local terms energy: -72.155365 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -143.859863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.859863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.859863 (E_RNA) where: Base-Base interactions energy: -59.916 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.207 local terms energy: -83.737790 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -122.029640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.029640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.029640 (E_RNA) where: Base-Base interactions energy: -51.799 where: short stacking energy: -47.491 Base-Backbone interact. energy: 1.238 local terms energy: -71.469193 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -417.136096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136096 (E_RNA) where: Base-Base interactions energy: -282.380 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.396 local terms energy: -134.360630 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -383.998415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.998415 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.850 local terms energy: -131.228858 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.171 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -356.842162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.842162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842162 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.355 local terms energy: -124.180366 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -338.036664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.036664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036664 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -115.481 Base-Backbone interact. energy: 0.131 local terms energy: -123.968139 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -34.642 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -238.663158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.663158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.663158 (E_RNA) where: Base-Base interactions energy: -141.152 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.132 local terms energy: -97.378196 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -284.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.745508 (E_RNA) where: Base-Base interactions energy: -180.060 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.159 local terms energy: -104.526863 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -179.528734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.528734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.528734 (E_RNA) where: Base-Base interactions energy: -96.604 where: short stacking energy: -42.608 Base-Backbone interact. energy: 0.666 local terms energy: -83.590662 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -1.733 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -187.986094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.986094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.986094 (E_RNA) where: Base-Base interactions energy: -93.729 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.616 local terms energy: -93.641171 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -137.898351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.898351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.898351 (E_RNA) where: Base-Base interactions energy: -66.616 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.158 local terms energy: -71.123558 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -113.632662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632662 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -30.965 Base-Backbone interact. energy: -0.717 local terms energy: -74.379901 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: 2.119 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -401.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.374003 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.385 local terms energy: -132.927298 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -378.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837365 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.223 local terms energy: -132.979790 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.743 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -360.528417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.528417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.528417 (E_RNA) where: Base-Base interactions energy: -234.653 where: short stacking energy: -111.425 Base-Backbone interact. energy: -1.366 local terms energy: -124.509426 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -318.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.920246 (E_RNA) where: Base-Base interactions energy: -204.971 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.164 local terms energy: -113.784669 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -241.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.813748 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -59.819 Base-Backbone interact. energy: 0.768 local terms energy: -95.635853 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -290.599304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.599304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.599304 (E_RNA) where: Base-Base interactions energy: -188.906 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.221 local terms energy: -101.472428 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.521 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -160.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.173035 (E_RNA) where: Base-Base interactions energy: -74.139 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.505 local terms energy: -85.528934 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.778 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -153.693075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.693075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.693075 (E_RNA) where: Base-Base interactions energy: -80.185 where: short stacking energy: -46.906 Base-Backbone interact. energy: -0.257 local terms energy: -73.250976 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -148.706828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.706828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.706828 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.817 local terms energy: -74.079564 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -8.990 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -116.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.691361 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -36.967 Base-Backbone interact. energy: 0.574 local terms energy: -77.727739 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -384.327063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.327063 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -119.725 Base-Backbone interact. energy: -3.446 local terms energy: -117.116508 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.149 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -386.029187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.029187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029187 (E_RNA) where: Base-Base interactions energy: -268.431 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.560 local terms energy: -117.038241 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -365.132047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.132047 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.408 local terms energy: -130.971955 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.750 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -357.960887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960887 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.187 local terms energy: -128.372321 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -320.763482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.763482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.763482 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.587 local terms energy: -124.912119 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -231.502896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.502896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.502896 (E_RNA) where: Base-Base interactions energy: -136.655 where: short stacking energy: -71.269 Base-Backbone interact. energy: 0.592 local terms energy: -95.439933 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -139.051902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.051902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.051902 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -33.299 Base-Backbone interact. energy: -0.894 local terms energy: -91.685006 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.609 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -142.386368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.386368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.386368 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.432 local terms energy: -79.127250 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.941 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -130.100353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.100353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.100353 (E_RNA) where: Base-Base interactions energy: -44.888 where: short stacking energy: -41.233 Base-Backbone interact. energy: -1.015 local terms energy: -84.197727 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: 1.890 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -115.568205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.568205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.568205 (E_RNA) where: Base-Base interactions energy: -38.163 where: short stacking energy: -28.822 Base-Backbone interact. energy: -1.410 local terms energy: -75.995770 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.446 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.442584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.442584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.442584 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -128.011 Base-Backbone interact. energy: -1.655 local terms energy: -129.746041 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -376.924874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.924874 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -129.490 Base-Backbone interact. energy: -1.667 local terms energy: -128.198830 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.201 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -379.484723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.484723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.484723 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.239 local terms energy: -115.283372 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -32.549 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -360.927533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.927533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927533 (E_RNA) where: Base-Base interactions energy: -234.894 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.262 local terms energy: -125.771460 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -35.046 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -294.831511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.831511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.831511 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.243 local terms energy: -120.165748 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -268.444921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.444921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.444921 (E_RNA) where: Base-Base interactions energy: -159.788 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.180 local terms energy: -108.477140 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.829 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -135.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.057584 (E_RNA) where: Base-Base interactions energy: -57.948 where: short stacking energy: -54.066 Base-Backbone interact. energy: -1.198 local terms energy: -75.912103 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -146.728927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.728927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.728927 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -49.029 Base-Backbone interact. energy: -0.398 local terms energy: -82.137500 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -143.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.982964 (E_RNA) where: Base-Base interactions energy: -58.278 where: short stacking energy: -58.278 Base-Backbone interact. energy: 1.440 local terms energy: -87.145315 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -126.776547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.776547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.776547 (E_RNA) where: Base-Base interactions energy: -45.126 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.332 local terms energy: -81.319015 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.366 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -381.938076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.938076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938076 (E_RNA) where: Base-Base interactions energy: -252.608 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.635 local terms energy: -128.694811 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -352.846117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.846117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.846117 (E_RNA) where: Base-Base interactions energy: -224.581 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.427 local terms energy: -127.838888 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -27.220 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -386.095132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095132 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -119.798 Base-Backbone interact. energy: 0.460 local terms energy: -120.723514 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -357.857838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.857838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.857838 (E_RNA) where: Base-Base interactions energy: -234.461 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.016 local terms energy: -123.380483 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -300.612725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.612725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.612725 (E_RNA) where: Base-Base interactions energy: -184.297 where: short stacking energy: -93.864 Base-Backbone interact. energy: -1.253 local terms energy: -115.062860 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -25.542 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -265.104274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.104274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.104274 (E_RNA) where: Base-Base interactions energy: -166.990 where: short stacking energy: -85.804 Base-Backbone interact. energy: -1.631 local terms energy: -96.482839 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -142.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.176065 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -52.586 Base-Backbone interact. energy: 0.286 local terms energy: -81.220677 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -141.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.492319 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.292 local terms energy: -89.400182 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -123.394938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394938 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -48.974 Base-Backbone interact. energy: 0.526 local terms energy: -72.044673 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -120.608956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.608956 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.766 local terms energy: -73.854972 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -411.163652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.163652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.163652 (E_RNA) where: Base-Base interactions energy: -279.432 where: short stacking energy: -133.745 Base-Backbone interact. energy: -1.321 local terms energy: -130.410875 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -383.184402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.184402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.184402 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -112.767 Base-Backbone interact. energy: 0.166 local terms energy: -128.928923 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -33.054 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: 241 Temperature: 1.000000 Total energy: -340.694713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694713 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.383 local terms energy: -115.385336 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -347.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.554044 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -103.104 Base-Backbone interact. energy: 0.923 local terms energy: -121.444469 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -318.346072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346072 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.267 local terms energy: -118.287130 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.319 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -248.925933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.925933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.925933 (E_RNA) where: Base-Base interactions energy: -155.148 where: short stacking energy: -82.586 Base-Backbone interact. energy: -0.295 local terms energy: -93.482592 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -142.600981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.600981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.600981 (E_RNA) where: Base-Base interactions energy: -58.070 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.235 local terms energy: -84.296349 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -143.539802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.539802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.539802 (E_RNA) where: Base-Base interactions energy: -57.545 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.139 local terms energy: -85.856445 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.478 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -121.025930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.025930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.025930 (E_RNA) where: Base-Base interactions energy: -48.017 where: short stacking energy: -44.596 Base-Backbone interact. energy: -0.185 local terms energy: -72.823710 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -116.362385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362385 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.123 local terms energy: -79.916684 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -402.936163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.936163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.936163 (E_RNA) where: Base-Base interactions energy: -266.166 where: short stacking energy: -112.672 Base-Backbone interact. energy: 0.567 local terms energy: -137.337410 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -34.009 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -394.730187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.730187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.730187 (E_RNA) where: Base-Base interactions energy: -263.066 where: short stacking energy: -126.314 Base-Backbone interact. energy: -1.383 local terms energy: -130.280712 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -35.614 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -380.718505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718505 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.189 local terms energy: -134.455888 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -339.749171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.749171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749171 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -111.160 Base-Backbone interact. energy: 0.709 local terms energy: -118.220747 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -28.763 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -308.726014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.726014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.726014 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.512 local terms energy: -118.362305 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -282.549581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.549581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.549581 (E_RNA) where: Base-Base interactions energy: -174.737 where: short stacking energy: -91.201 Base-Backbone interact. energy: 0.912 local terms energy: -108.724750 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -166.985752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.985752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.985752 (E_RNA) where: Base-Base interactions energy: -88.731 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.845 local terms energy: -77.409659 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -130.434938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.434938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.434938 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.248 local terms energy: -76.079785 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -138.050083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.050083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.050083 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.395 local terms energy: -74.009620 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -127.985969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.985969 (E_RNA) where: Base-Base interactions energy: -44.341 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.376 local terms energy: -83.269430 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.196 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -403.227755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.227755 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.435 local terms energy: -123.960482 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -31.787 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -389.475754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.475754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475754 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.287 local terms energy: -129.917267 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -356.901281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.901281 (E_RNA) where: Base-Base interactions energy: -227.729 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.031 local terms energy: -129.141563 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -30.880 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -331.483592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.483592 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.059 local terms energy: -124.047461 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -324.641188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641188 (E_RNA) where: Base-Base interactions energy: -212.025 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.048 local terms energy: -112.568166 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -32.184 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -253.831828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.831828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.831828 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.077 local terms energy: -110.485769 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -25.575 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -193.726939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.726939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.726939 (E_RNA) where: Base-Base interactions energy: -116.242 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.399 local terms energy: -77.085137 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -1.026 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: 243 Temperature: 1.250000 Total energy: -135.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.156775 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.349 local terms energy: -77.275950 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -142.961484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.961484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961484 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -51.679 Base-Backbone interact. energy: -0.599 local terms energy: -74.717367 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -123.059089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.059089 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.514 local terms energy: -79.660830 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -409.830366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.830366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830366 (E_RNA) where: Base-Base interactions energy: -281.725 where: short stacking energy: -127.423 Base-Backbone interact. energy: 1.952 local terms energy: -130.057172 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.240 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -373.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456330 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.925 local terms energy: -120.827344 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -357.190734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.190734 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.293 local terms energy: -126.099899 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -319.623543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.623543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.623543 (E_RNA) where: Base-Base interactions energy: -212.677 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.402 local terms energy: -106.544337 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -323.314053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.314053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.314053 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -91.738 Base-Backbone interact. energy: -0.166 local terms energy: -116.967776 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -25.990 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -278.122350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.122350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.122350 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -92.495 Base-Backbone interact. energy: -1.074 local terms energy: -101.217852 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -20.552 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -245.340102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340102 (E_RNA) where: Base-Base interactions energy: -139.575 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.267 local terms energy: -105.497490 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.366 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -142.071029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.071029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.071029 (E_RNA) where: Base-Base interactions energy: -52.726 where: short stacking energy: -52.726 Base-Backbone interact. energy: -0.383 local terms energy: -88.962579 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -131.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492297 (E_RNA) where: Base-Base interactions energy: -51.450 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.324 local terms energy: -79.718063 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -146.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.687729 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.442 local terms energy: -84.587417 where: bonds (distance) C4'-P energy: -6.865 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -15.898 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -408.515769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515769 (E_RNA) where: Base-Base interactions energy: -273.129 where: short stacking energy: -127.870 Base-Backbone interact. energy: -2.285 local terms energy: -133.102060 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.577 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -381.193799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.193799 (E_RNA) where: Base-Base interactions energy: -250.606 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.297 local terms energy: -130.290562 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -327.872337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.872337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.872337 (E_RNA) where: Base-Base interactions energy: -214.690 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.105 local terms energy: -113.077597 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -340.371814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.371814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.371814 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -106.419 Base-Backbone interact. energy: -0.832 local terms energy: -110.042408 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -29.343 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: 245 Temperature: 1.100000 Total energy: -317.313518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.313518 (E_RNA) where: Base-Base interactions energy: -201.784 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.094 local terms energy: -115.435681 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.865 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -248.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376813 (E_RNA) where: Base-Base interactions energy: -147.119 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.014 local terms energy: -101.243286 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -235.604500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.604500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.604500 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.393 local terms energy: -91.038396 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -131.187397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.187397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.187397 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.865 local terms energy: -83.945996 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -127.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.268329 (E_RNA) where: Base-Base interactions energy: -46.544 where: short stacking energy: -42.202 Base-Backbone interact. energy: -0.669 local terms energy: -80.054921 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -130.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.762203 (E_RNA) where: Base-Base interactions energy: -57.309 where: short stacking energy: -40.759 Base-Backbone interact. energy: -1.922 local terms energy: -71.531442 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.238 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -398.282768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.282768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.282768 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.315 local terms energy: -134.528167 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -392.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925757 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.346 local terms energy: -129.296852 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.563 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: 246 Temperature: 1.000000 Total energy: -318.958186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.958186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.958186 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.343 local terms energy: -120.636438 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -26.812 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -333.618070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.618070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.618070 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.295 local terms energy: -116.655755 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -310.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.848407 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -97.434 Base-Backbone interact. energy: -0.410 local terms energy: -119.276813 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -264.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.054612 (E_RNA) where: Base-Base interactions energy: -149.660 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.356 local terms energy: -114.037963 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -234.470005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.470005 (E_RNA) where: Base-Base interactions energy: -135.934 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.269 local terms energy: -98.266731 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -135.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.098490 (E_RNA) where: Base-Base interactions energy: -45.761 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.251 local terms energy: -89.085825 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -112.241070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241070 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.440 local terms energy: -71.705397 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -128.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.996101 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.442 local terms energy: -76.133275 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -398.935849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.935849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935849 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.582 local terms energy: -125.290891 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -386.757919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.757919 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -125.204 Base-Backbone interact. energy: -1.488 local terms energy: -123.188733 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -333.687863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.687863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.687863 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.396 local terms energy: -124.483776 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.452 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -337.628804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.628804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.628804 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.106 local terms energy: -120.069198 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -321.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.389723 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.111 local terms energy: -123.296298 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.672 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -235.448741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.448741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.448741 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.508 local terms energy: -102.279333 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -250.482218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.482218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.482218 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -78.233 Base-Backbone interact. energy: 1.614 local terms energy: -97.959626 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -131.851886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851886 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.253 local terms energy: -89.857751 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -130.739578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.739578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.739578 (E_RNA) where: Base-Base interactions energy: -45.847 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.140 local terms energy: -84.752889 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -126.805424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805424 (E_RNA) where: Base-Base interactions energy: -52.284 where: short stacking energy: -42.058 Base-Backbone interact. energy: -0.553 local terms energy: -73.968855 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -396.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.125977 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -122.995 Base-Backbone interact. energy: -0.067 local terms energy: -134.958844 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -395.492312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492312 (E_RNA) where: Base-Base interactions energy: -266.496 where: short stacking energy: -116.805 Base-Backbone interact. energy: -1.384 local terms energy: -127.612179 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -328.507094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.507094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.507094 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.116 local terms energy: -113.389551 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -29.821 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -345.678157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678157 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.213 local terms energy: -113.618324 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -325.520793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.520793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.520793 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -102.840 Base-Backbone interact. energy: -1.072 local terms energy: -112.495800 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -286.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074546 (E_RNA) where: Base-Base interactions energy: -182.534 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.224 local terms energy: -103.316573 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -246.373494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373494 (E_RNA) where: Base-Base interactions energy: -141.906 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.618 local terms energy: -103.849626 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -149.107877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.107877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.107877 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.439 local terms energy: -85.344963 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -129.778935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.778935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.778935 (E_RNA) where: Base-Base interactions energy: -62.043 where: short stacking energy: -55.425 Base-Backbone interact. energy: 0.896 local terms energy: -68.632600 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.774536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774536 (E_RNA) where: Base-Base interactions energy: -44.646 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.576 local terms energy: -83.553101 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -8.147 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -410.726287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.726287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.726287 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -123.660 Base-Backbone interact. energy: -1.299 local terms energy: -131.000707 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -391.104305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.104305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104305 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.221 local terms energy: -137.127252 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -340.555011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.555011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.555011 (E_RNA) where: Base-Base interactions energy: -213.156 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.897 local terms energy: -126.501877 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -354.647404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.647404 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.677 local terms energy: -122.550558 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -33.040 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -303.507187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.507187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.507187 (E_RNA) where: Base-Base interactions energy: -192.200 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.209 local terms energy: -111.097707 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -303.799628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799628 (E_RNA) where: Base-Base interactions energy: -204.892 where: short stacking energy: -95.313 Base-Backbone interact. energy: 1.103 local terms energy: -100.010847 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -254.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.889122 (E_RNA) where: Base-Base interactions energy: -157.931 where: short stacking energy: -81.934 Base-Backbone interact. energy: 1.094 local terms energy: -98.052608 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -146.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.667666 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -52.963 Base-Backbone interact. energy: 1.111 local terms energy: -86.557806 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -132.492219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.492219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.492219 (E_RNA) where: Base-Base interactions energy: -47.988 where: short stacking energy: -47.988 Base-Backbone interact. energy: 0.264 local terms energy: -84.767687 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -126.535208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.535208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.535208 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.550 local terms energy: -74.220191 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -394.814621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814621 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -123.929 Base-Backbone interact. energy: 0.037 local terms energy: -127.614339 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -396.379770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.379770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.379770 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -122.069 Base-Backbone interact. energy: 0.907 local terms energy: -131.096077 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -34.213 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -358.606854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606854 (E_RNA) where: Base-Base interactions energy: -234.449 where: short stacking energy: -102.661 Base-Backbone interact. energy: 0.004 local terms energy: -124.161249 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -339.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.793179 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -111.449 Base-Backbone interact. energy: 0.008 local terms energy: -119.621511 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -313.163104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.163104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.163104 (E_RNA) where: Base-Base interactions energy: -203.734 where: short stacking energy: -100.621 Base-Backbone interact. energy: -0.086 local terms energy: -109.343162 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -26.922 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -309.474473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.474473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474473 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.815 local terms energy: -122.932418 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -273.150682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.150682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.150682 (E_RNA) where: Base-Base interactions energy: -162.144 where: short stacking energy: -79.845 Base-Backbone interact. energy: -0.110 local terms energy: -110.897036 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.408 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -146.967456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.967456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.967456 (E_RNA) where: Base-Base interactions energy: -56.507 where: short stacking energy: -51.252 Base-Backbone interact. energy: -0.447 local terms energy: -90.013072 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -132.688301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.688301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.688301 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -41.776 Base-Backbone interact. energy: -0.495 local terms energy: -78.722416 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -134.736354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.736354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736354 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.491 local terms energy: -66.134169 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -397.980054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.980054 (E_RNA) where: Base-Base interactions energy: -271.972 where: short stacking energy: -123.247 Base-Backbone interact. energy: 0.301 local terms energy: -126.308697 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -386.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.403447 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.227 local terms energy: -123.636744 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.823 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -362.133207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.133207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133207 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -105.957 Base-Backbone interact. energy: 1.969 local terms energy: -118.539370 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -322.555034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.555034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.555034 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.625 local terms energy: -117.908788 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -26.803 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -322.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.113460 (E_RNA) where: Base-Base interactions energy: -206.371 where: short stacking energy: -104.691 Base-Backbone interact. energy: -0.845 local terms energy: -114.896819 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -267.227411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.227411 (E_RNA) where: Base-Base interactions energy: -163.756 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.060 local terms energy: -103.411558 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -18.624 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -279.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.760197 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -87.327 Base-Backbone interact. energy: 0.741 local terms energy: -105.321711 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -24.817 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -141.677699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.677699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.677699 (E_RNA) where: Base-Base interactions energy: -53.043 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.395 local terms energy: -88.239388 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -124.401391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.401391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.401391 (E_RNA) where: Base-Base interactions energy: -51.361 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.252 local terms energy: -72.788397 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -3.255 flat angles P-C4'-P energy: -15.102 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -120.944884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.944884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.944884 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -42.349 Base-Backbone interact. energy: 4.017 local terms energy: -78.618392 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -399.752899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.752899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.752899 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -121.999 Base-Backbone interact. energy: -1.227 local terms energy: -126.820378 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -392.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.285093 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.075 local terms energy: -136.813627 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.689 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -332.290939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.290939 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.469 local terms energy: -128.949548 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.580 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -328.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.408743 (E_RNA) where: Base-Base interactions energy: -221.952 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.624 local terms energy: -105.833043 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -306.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.287610 (E_RNA) where: Base-Base interactions energy: -188.238 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.748 local terms energy: -117.301983 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -33.313 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -244.355673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.355673 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.833 local terms energy: -86.341627 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -285.971418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971418 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.129 local terms energy: -100.096525 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -143.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.625852 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.469 local terms energy: -79.970251 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -131.579017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.579017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.579017 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.283 local terms energy: -84.573234 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -9.471 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -114.461986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.461986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.461986 (E_RNA) where: Base-Base interactions energy: -58.446 where: short stacking energy: -44.826 Base-Backbone interact. energy: -0.427 local terms energy: -55.589053 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -0.111 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -407.828752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.828752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.828752 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -126.801 Base-Backbone interact. energy: -1.944 local terms energy: -127.996927 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -28.402 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -395.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.850649 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.958 local terms energy: -124.406575 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -332.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.476072 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.746 local terms energy: -127.223368 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -333.389701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.389701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.389701 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.090 local terms energy: -113.726538 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -26.247 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -256.547630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.547630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.547630 (E_RNA) where: Base-Base interactions energy: -156.517 where: short stacking energy: -83.727 Base-Backbone interact. energy: -1.000 local terms energy: -99.030879 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -297.135845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.135845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.135845 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.063 local terms energy: -107.387264 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -259.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.212665 (E_RNA) where: Base-Base interactions energy: -159.783 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.067 local terms energy: -99.363560 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -171.613023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.613023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.613023 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.108 local terms energy: -95.256690 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -135.291333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.291333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.291333 (E_RNA) where: Base-Base interactions energy: -59.125 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.000 local terms energy: -76.166191 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -8.075 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -115.926200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.926200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.926200 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -30.772 Base-Backbone interact. energy: -0.455 local terms energy: -80.923268 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -391.123931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.123931 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.966 local terms energy: -130.847070 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.937 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -385.403475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403475 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -110.868 Base-Backbone interact. energy: -1.914 local terms energy: -121.410729 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -30.512 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -365.366679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366679 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.071 local terms energy: -132.414409 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -323.798592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798592 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.164 local terms energy: -124.044169 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -31.305 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -296.329849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.329849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.329849 (E_RNA) where: Base-Base interactions energy: -183.560 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.134 local terms energy: -112.635993 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -272.433249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.433249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.433249 (E_RNA) where: Base-Base interactions energy: -169.753 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.172 local terms energy: -102.508263 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -252.767442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.767442 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -74.668 Base-Backbone interact. energy: -0.465 local terms energy: -98.829459 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -146.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.927001 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.933 local terms energy: -82.156379 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -9.678 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -136.616414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.616414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.616414 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -55.715 Base-Backbone interact. energy: 1.502 local terms energy: -77.800627 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -133.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.423734 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -34.206 Base-Backbone interact. energy: 1.361 local terms energy: -91.955468 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -396.335573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.335573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.335573 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.968 local terms energy: -129.775758 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -373.652668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.652668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652668 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.012 local terms energy: -132.220586 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -386.487691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487691 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.598 local terms energy: -126.785989 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -324.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.170381 (E_RNA) where: Base-Base interactions energy: -204.828 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.206 local terms energy: -119.135922 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -30.091 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -294.190512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190512 (E_RNA) where: Base-Base interactions energy: -186.281 where: short stacking energy: -97.482 Base-Backbone interact. energy: -0.142 local terms energy: -107.767523 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -26.555 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -275.039444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.039444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.039444 (E_RNA) where: Base-Base interactions energy: -171.884 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.127 local terms energy: -103.028260 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -248.940997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.940997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940997 (E_RNA) where: Base-Base interactions energy: -135.722 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.792 local terms energy: -112.427178 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -133.122481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.122481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.122481 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -55.752 Base-Backbone interact. energy: 1.215 local terms energy: -78.344372 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: 0.244 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -125.204670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204670 (E_RNA) where: Base-Base interactions energy: -51.737 where: short stacking energy: -51.737 Base-Backbone interact. energy: 1.040 local terms energy: -74.507688 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -135.357102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357102 (E_RNA) where: Base-Base interactions energy: -55.490 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.391 local terms energy: -79.475767 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -5.512 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -382.275945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.275945 (E_RNA) where: Base-Base interactions energy: -252.421 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.007 local terms energy: -129.847285 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -387.566943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.566943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.566943 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -116.285 Base-Backbone interact. energy: -2.240 local terms energy: -130.861156 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -377.326748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.326748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326748 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.160 local terms energy: -117.017371 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.259 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -328.395579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.395579 (E_RNA) where: Base-Base interactions energy: -205.287 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.245 local terms energy: -122.864136 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -31.805 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -293.241687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.241687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.241687 (E_RNA) where: Base-Base interactions energy: -176.832 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.198 local terms energy: -116.211027 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -254.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.490212 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -74.949 Base-Backbone interact. energy: 0.433 local terms energy: -101.123728 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -250.010870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.010870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.010870 (E_RNA) where: Base-Base interactions energy: -148.713 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.384 local terms energy: -100.913552 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -133.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.757093 (E_RNA) where: Base-Base interactions energy: -55.477 where: short stacking energy: -47.528 Base-Backbone interact. energy: -1.404 local terms energy: -76.876283 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.050 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -121.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.149831 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -47.511 Base-Backbone interact. energy: 3.940 local terms energy: -76.745597 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: 3.375 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -115.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.035622 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -28.395 Base-Backbone interact. energy: 1.024 local terms energy: -76.812844 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -9.658 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -379.342487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342487 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.139 local terms energy: -128.584335 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.543 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -379.290700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290700 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.335 local terms energy: -131.281635 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -33.224 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: 257 Temperature: 1.000000 Total energy: -354.155367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.155367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.155367 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -107.635 Base-Backbone interact. energy: -1.101 local terms energy: -130.186015 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -313.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.694207 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -97.724 Base-Backbone interact. energy: -1.444 local terms energy: -116.562683 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -28.490 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -303.062522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.062522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.062522 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -96.736 Base-Backbone interact. energy: 0.225 local terms energy: -112.246418 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -272.094773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.094773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.094773 (E_RNA) where: Base-Base interactions energy: -158.332 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.607 local terms energy: -113.155855 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -232.655446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.655446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.655446 (E_RNA) where: Base-Base interactions energy: -134.941 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.659 local terms energy: -97.054757 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -137.364885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.364885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.364885 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -44.787 Base-Backbone interact. energy: -1.273 local terms energy: -84.903617 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -125.169654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.169654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.169654 (E_RNA) where: Base-Base interactions energy: -46.884 where: short stacking energy: -32.099 Base-Backbone interact. energy: -0.317 local terms energy: -77.969575 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -117.039668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.039668 (E_RNA) where: Base-Base interactions energy: -47.104 where: short stacking energy: -40.028 Base-Backbone interact. energy: -1.831 local terms energy: -68.105080 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -390.341394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341394 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.035 local terms energy: -139.074117 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -379.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591510 (E_RNA) where: Base-Base interactions energy: -252.503 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.754 local terms energy: -126.335403 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.869 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -372.798873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.798873 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.764 local terms energy: -124.775849 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -34.684 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -320.731079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.731079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.731079 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.162 local terms energy: -118.648913 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -291.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.882438 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -96.019 Base-Backbone interact. energy: 1.535 local terms energy: -110.887278 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.440 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -260.473501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.473501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.473501 (E_RNA) where: Base-Base interactions energy: -161.176 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.605 local terms energy: -98.692191 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -14.399 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -263.887354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.887354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.887354 (E_RNA) where: Base-Base interactions energy: -158.856 where: short stacking energy: -79.546 Base-Backbone interact. energy: -1.726 local terms energy: -103.305814 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -23.142 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -146.492461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.492461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.492461 (E_RNA) where: Base-Base interactions energy: -62.215 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.422 local terms energy: -83.855632 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -116.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.535228 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.347 local terms energy: -79.288753 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -143.030777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.030777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.030777 (E_RNA) where: Base-Base interactions energy: -73.006 where: short stacking energy: -41.578 Base-Backbone interact. energy: -2.348 local terms energy: -67.676918 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -5.608 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -377.924837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.924837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.924837 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.856 local terms energy: -136.927951 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.245 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -379.316412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.316412 (E_RNA) where: Base-Base interactions energy: -251.652 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.854 local terms energy: -126.810459 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -382.832758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832758 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.389 local terms energy: -132.360851 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -37.972 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -295.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.955069 (E_RNA) where: Base-Base interactions energy: -184.515 where: short stacking energy: -100.791 Base-Backbone interact. energy: -1.696 local terms energy: -109.743175 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.253 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -328.913651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.913651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.913651 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -102.668 Base-Backbone interact. energy: 1.405 local terms energy: -123.857697 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -247.545574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.545574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.545574 (E_RNA) where: Base-Base interactions energy: -144.331 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.127 local terms energy: -103.087988 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -251.938935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.938935 (E_RNA) where: Base-Base interactions energy: -147.108 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.223 local terms energy: -104.607340 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -153.277563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.277563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.277563 (E_RNA) where: Base-Base interactions energy: -61.131 where: short stacking energy: -56.886 Base-Backbone interact. energy: 0.259 local terms energy: -92.405536 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -146.797558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.797558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.797558 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.564 local terms energy: -83.744000 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -115.812417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.812417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.812417 (E_RNA) where: Base-Base interactions energy: -38.846 where: short stacking energy: -38.337 Base-Backbone interact. energy: 1.878 local terms energy: -78.844055 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -378.854179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.854179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854179 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -117.877 Base-Backbone interact. energy: -1.184 local terms energy: -123.659510 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -374.866290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866290 (E_RNA) where: Base-Base interactions energy: -240.418 where: short stacking energy: -108.023 Base-Backbone interact. energy: -1.049 local terms energy: -133.399978 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.316 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -375.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.644627 (E_RNA) where: Base-Base interactions energy: -250.080 where: short stacking energy: -114.070 Base-Backbone interact. energy: 0.859 local terms energy: -126.423364 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -310.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.227354 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.906 local terms energy: -122.147203 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -264.441449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.441449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441449 (E_RNA) where: Base-Base interactions energy: -149.971 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.488 local terms energy: -113.982395 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -25.772 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -323.123076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.123076 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.019 local terms energy: -115.605002 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -266.574306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.574306 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.183 local terms energy: -104.176618 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -140.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.624988 (E_RNA) where: Base-Base interactions energy: -52.505 where: short stacking energy: -49.370 Base-Backbone interact. energy: -0.225 local terms energy: -87.895024 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -124.902380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.902380 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -33.094 Base-Backbone interact. energy: -0.297 local terms energy: -75.052647 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -123.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.397689 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -32.512 Base-Backbone interact. energy: 0.478 local terms energy: -83.554410 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -388.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.342104 (E_RNA) where: Base-Base interactions energy: -261.394 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.516 local terms energy: -126.431694 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.721 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -393.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610187 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.794 local terms energy: -141.616961 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -363.426144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426144 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.490 local terms energy: -124.361314 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -318.855833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.855833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.855833 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.163 local terms energy: -115.024948 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -291.431084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.431084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.431084 (E_RNA) where: Base-Base interactions energy: -177.024 where: short stacking energy: -98.290 Base-Backbone interact. energy: 0.181 local terms energy: -114.588711 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -312.718763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.718763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.718763 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.106 local terms energy: -117.992673 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -251.882437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.882437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.882437 (E_RNA) where: Base-Base interactions energy: -146.890 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.258 local terms energy: -104.734232 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -116.588293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.588293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.588293 (E_RNA) where: Base-Base interactions energy: -37.986 where: short stacking energy: -36.879 Base-Backbone interact. energy: -1.611 local terms energy: -76.990489 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -143.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.288435 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.020 local terms energy: -83.797116 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.438092 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -40.759 Base-Backbone interact. energy: 0.758 local terms energy: -78.874324 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -401.769120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769120 (E_RNA) where: Base-Base interactions energy: -273.777 where: short stacking energy: -122.742 Base-Backbone interact. energy: -1.018 local terms energy: -126.973690 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.724 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: 262 Temperature: 0.950000 Total energy: -377.072344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.072344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.072344 (E_RNA) where: Base-Base interactions energy: -255.831 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.222 local terms energy: -121.019203 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -359.820818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.820818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820818 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -117.703 Base-Backbone interact. energy: -1.104 local terms energy: -114.907390 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -37.284 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -317.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.460408 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.105 local terms energy: -124.665413 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -287.812951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.812951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.812951 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -99.583 Base-Backbone interact. energy: -1.343 local terms energy: -111.990298 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -300.809848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.809848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.809848 (E_RNA) where: Base-Base interactions energy: -181.805 where: short stacking energy: -102.327 Base-Backbone interact. energy: 0.409 local terms energy: -119.413847 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -241.241738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.241738 (E_RNA) where: Base-Base interactions energy: -150.900 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.128 local terms energy: -90.213156 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.984 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -139.387958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.387958 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.786 local terms energy: -83.004656 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -124.410717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.410717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.410717 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -42.870 Base-Backbone interact. energy: 0.948 local terms energy: -81.380279 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -118.580477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.580477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.580477 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -35.749 Base-Backbone interact. energy: 0.968 local terms energy: -71.446126 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: 4.236 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -384.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.531453 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.423 local terms energy: -125.561716 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -21.558 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: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -385.474655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474655 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.570 local terms energy: -136.900426 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -371.416195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.416195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.416195 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -123.599 Base-Backbone interact. energy: -1.565 local terms energy: -123.429940 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -315.830697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.830697 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.074 local terms energy: -123.350344 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -29.942 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: 263 Temperature: 1.100000 Total energy: -299.344982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.344982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.344982 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.052 local terms energy: -126.608990 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -23.284 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -300.889374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.889374 (E_RNA) where: Base-Base interactions energy: -177.373 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.456 local terms energy: -123.060389 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -260.190536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.190536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.190536 (E_RNA) where: Base-Base interactions energy: -155.828 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.726 local terms energy: -103.636266 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -139.959710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.959710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.959710 (E_RNA) where: Base-Base interactions energy: -61.598 where: short stacking energy: -48.471 Base-Backbone interact. energy: -0.592 local terms energy: -77.769632 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -130.089685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.089685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.089685 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -45.627 Base-Backbone interact. energy: -0.719 local terms energy: -80.471770 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -120.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.556612 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.143 local terms energy: -67.843938 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -395.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.733342 (E_RNA) where: Base-Base interactions energy: -264.230 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.904 local terms energy: -130.599579 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -378.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995714 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.941 local terms energy: -134.191272 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -33.337 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: 264 Temperature: 1.000000 Total energy: -381.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324855 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.342 local terms energy: -123.329510 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -311.660496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.660496 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.190 local terms energy: -107.078069 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -322.214229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.214229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214229 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -109.708 Base-Backbone interact. energy: 1.343 local terms energy: -119.121713 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -244.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.673375 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.425 local terms energy: -98.180210 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -273.994773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.994773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.994773 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -95.097 Base-Backbone interact. energy: 1.078 local terms energy: -106.213986 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -28.480 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -138.558618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.558618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.558618 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.293 local terms energy: -78.064718 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -122.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208786 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -34.890 Base-Backbone interact. energy: -1.232 local terms energy: -80.293380 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -6.067 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -117.197974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.197974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.197974 (E_RNA) where: Base-Base interactions energy: -50.314 where: short stacking energy: -42.219 Base-Backbone interact. energy: 0.405 local terms energy: -67.288242 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -3.359 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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -390.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409510 (E_RNA) where: Base-Base interactions energy: -256.005 where: short stacking energy: -133.175 Base-Backbone interact. energy: -1.640 local terms energy: -132.764239 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.171 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -376.058259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.058259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058259 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.261 local terms energy: -130.134899 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.386 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -371.350274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.350274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.350274 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.370 local terms energy: -123.284627 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -34.164 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -329.575933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.575933 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.479 local terms energy: -122.568663 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -301.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.520815 (E_RNA) where: Base-Base interactions energy: -189.456 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.992 local terms energy: -111.072444 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -283.032530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.032530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.032530 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.272 local terms energy: -106.452766 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -23.184 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -250.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.033893 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.234 local terms energy: -100.161155 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -139.285173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.285173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285173 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.355 local terms energy: -92.900196 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -19.173 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -148.286378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.286378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.286378 (E_RNA) where: Base-Base interactions energy: -67.533 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.848 local terms energy: -79.904779 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -125.504924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.504924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.504924 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -47.268 Base-Backbone interact. energy: 0.589 local terms energy: -71.313114 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.417 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -388.783553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783553 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.605 local terms energy: -124.121805 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -30.667 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -374.774731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774731 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -116.257 Base-Backbone interact. energy: -2.853 local terms energy: -122.007127 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -377.630999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630999 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.630 local terms energy: -134.295131 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -312.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.698974 (E_RNA) where: Base-Base interactions energy: -205.241 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.468 local terms energy: -106.989286 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -12.238 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -279.868815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.868815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.868815 (E_RNA) where: Base-Base interactions energy: -169.299 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.495 local terms energy: -110.074833 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -285.948453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.948453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.948453 (E_RNA) where: Base-Base interactions energy: -183.119 where: short stacking energy: -83.124 Base-Backbone interact. energy: 0.427 local terms energy: -103.256071 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -254.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.241026 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -79.295 Base-Backbone interact. energy: -1.059 local terms energy: -98.629879 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -129.914626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914626 (E_RNA) where: Base-Base interactions energy: -53.106 where: short stacking energy: -52.509 Base-Backbone interact. energy: -0.309 local terms energy: -76.499740 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -145.483485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.483485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.483485 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -52.141 Base-Backbone interact. energy: -1.241 local terms energy: -84.729564 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -122.653767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.653767 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -28.846 Base-Backbone interact. energy: -0.307 local terms energy: -76.577644 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -399.883689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.883689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.883689 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.120 local terms energy: -137.711065 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -380.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.338157 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -122.009 Base-Backbone interact. energy: 0.399 local terms energy: -128.168229 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -35.620 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -366.094848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.094848 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.442 local terms energy: -123.124853 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -34.608 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -315.374731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.374731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.374731 (E_RNA) where: Base-Base interactions energy: -189.792 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.414 local terms energy: -125.168124 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -306.412588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.412588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.412588 (E_RNA) where: Base-Base interactions energy: -197.171 where: short stacking energy: -103.352 Base-Backbone interact. energy: 0.305 local terms energy: -109.546551 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -293.495975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.495975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.495975 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -95.449 Base-Backbone interact. energy: -1.302 local terms energy: -109.090435 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -254.318139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.318139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.318139 (E_RNA) where: Base-Base interactions energy: -141.334 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.528 local terms energy: -112.456042 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -139.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.171271 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.550 local terms energy: -88.038605 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.355 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -136.543189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.543189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.543189 (E_RNA) where: Base-Base interactions energy: -64.697 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.276 local terms energy: -71.570546 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -131.948229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948229 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -43.396 Base-Backbone interact. energy: -0.862 local terms energy: -67.740524 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -387.434415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.434415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434415 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -115.063 Base-Backbone interact. energy: -1.271 local terms energy: -132.670390 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -376.571794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.571794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571794 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.004 local terms energy: -139.305644 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.721 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -367.118596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.118596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118596 (E_RNA) where: Base-Base interactions energy: -246.032 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.400 local terms energy: -120.686651 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -324.744617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.744617 (E_RNA) where: Base-Base interactions energy: -205.348 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.211 local terms energy: -119.184783 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -308.930005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.930005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.930005 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.459 local terms energy: -110.610818 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -295.322164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.322164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.322164 (E_RNA) where: Base-Base interactions energy: -190.846 where: short stacking energy: -96.699 Base-Backbone interact. energy: -2.085 local terms energy: -102.390779 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -30.996 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -274.350900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.350900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.350900 (E_RNA) where: Base-Base interactions energy: -166.614 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.251 local terms energy: -107.485770 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.851 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -128.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.572450 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -29.096 Base-Backbone interact. energy: 0.978 local terms energy: -90.364333 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -126.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.614045 (E_RNA) where: Base-Base interactions energy: -48.617 where: short stacking energy: -47.388 Base-Backbone interact. energy: 0.155 local terms energy: -78.151378 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -112.956430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.956430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.956430 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.765 local terms energy: -75.853455 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -388.169595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169595 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.497 local terms energy: -132.268472 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -33.260 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -379.965922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965922 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.263 local terms energy: -130.553577 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.770 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -370.121708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.121708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.121708 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.073 local terms energy: -136.395593 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -325.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.685827 (E_RNA) where: Base-Base interactions energy: -203.449 where: short stacking energy: -106.827 Base-Backbone interact. energy: 0.930 local terms energy: -123.166089 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -33.155 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -316.247888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.247888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247888 (E_RNA) where: Base-Base interactions energy: -193.712 where: short stacking energy: -104.807 Base-Backbone interact. energy: -1.053 local terms energy: -121.483288 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -253.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.061873 (E_RNA) where: Base-Base interactions energy: -152.752 where: short stacking energy: -77.381 Base-Backbone interact. energy: -0.062 local terms energy: -100.247256 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -276.308849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.308849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.308849 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.210 local terms energy: -83.003198 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -11.995 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -142.197582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197582 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.393 local terms energy: -89.772374 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -136.975709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.975709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.975709 (E_RNA) where: Base-Base interactions energy: -64.594 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.155 local terms energy: -72.227315 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -134.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.312356 (E_RNA) where: Base-Base interactions energy: -54.160 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.687 local terms energy: -79.464808 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -0.507 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -401.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.663024 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.426 local terms energy: -128.490774 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -376.035610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.035610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.035610 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -114.009 Base-Backbone interact. energy: -1.699 local terms energy: -116.730702 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -328.962973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.962973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.962973 (E_RNA) where: Base-Base interactions energy: -208.335 where: short stacking energy: -97.441 Base-Backbone interact. energy: -1.348 local terms energy: -119.279877 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -366.095868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.095868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.095868 (E_RNA) where: Base-Base interactions energy: -234.101 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.113 local terms energy: -131.881808 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -276.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524141 (E_RNA) where: Base-Base interactions energy: -161.263 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.138 local terms energy: -115.122859 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -290.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.877673 (E_RNA) where: Base-Base interactions energy: -186.306 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.110 local terms energy: -104.461436 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -306.716755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.716755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.716755 (E_RNA) where: Base-Base interactions energy: -193.755 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.896 local terms energy: -112.066270 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -23.141 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -141.135784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.135784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.135784 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -42.959 Base-Backbone interact. energy: -0.600 local terms energy: -86.602589 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -137.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.746918 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.003 local terms energy: -83.362395 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -122.289569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.289569 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -38.939 Base-Backbone interact. energy: 0.907 local terms energy: -76.006055 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -410.919009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.919009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.919009 (E_RNA) where: Base-Base interactions energy: -270.098 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.827 local terms energy: -139.994272 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.228 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -374.754358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.754358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.754358 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -116.201 Base-Backbone interact. energy: -1.606 local terms energy: -129.370504 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.292 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -326.956826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.956826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956826 (E_RNA) where: Base-Base interactions energy: -220.759 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.361 local terms energy: -105.836034 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -347.454803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454803 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -103.248 Base-Backbone interact. energy: 0.153 local terms energy: -120.875722 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -19.736 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -283.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.393223 (E_RNA) where: Base-Base interactions energy: -173.489 where: short stacking energy: -95.999 Base-Backbone interact. energy: 0.011 local terms energy: -109.915188 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -20.999 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -285.686452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.686452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.686452 (E_RNA) where: Base-Base interactions energy: -174.638 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.116 local terms energy: -110.931619 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -289.697643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697643 (E_RNA) where: Base-Base interactions energy: -190.849 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.125 local terms energy: -98.723883 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -29.316 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -139.264833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.264833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.264833 (E_RNA) where: Base-Base interactions energy: -65.047 where: short stacking energy: -44.703 Base-Backbone interact. energy: -1.303 local terms energy: -72.914626 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -12.161 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -136.144519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.144519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.144519 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -44.757 Base-Backbone interact. energy: -0.755 local terms energy: -83.455533 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -114.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.757253 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -38.514 Base-Backbone interact. energy: 1.263 local terms energy: -75.722518 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -389.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.084169 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.878 local terms energy: -138.422650 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -383.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.002309 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.207 local terms energy: -128.487913 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -349.567283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567283 (E_RNA) where: Base-Base interactions energy: -229.860 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.085 local terms energy: -119.621911 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -30.458 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -325.214526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.214526 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.213 local terms energy: -127.682161 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -276.771029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.771029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.771029 (E_RNA) where: Base-Base interactions energy: -177.247 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.695 local terms energy: -98.829082 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -294.537424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.537424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.537424 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -83.709 Base-Backbone interact. energy: -0.324 local terms energy: -108.674372 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -287.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128146 (E_RNA) where: Base-Base interactions energy: -178.023 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.182 local terms energy: -108.923630 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -20.942 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -160.581579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.581579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.581579 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.632 local terms energy: -85.874915 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -132.090723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.090723 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.515 local terms energy: -80.402417 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -123.046352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.046352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.046352 (E_RNA) where: Base-Base interactions energy: -46.846 where: short stacking energy: -33.419 Base-Backbone interact. energy: -0.124 local terms energy: -76.075913 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 3.683 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -386.740960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.740960 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.384 local terms energy: -131.388020 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -368.006582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006582 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -113.843 Base-Backbone interact. energy: 0.506 local terms energy: -124.017228 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -376.986630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.986630 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -108.928 Base-Backbone interact. energy: -1.818 local terms energy: -127.836234 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -314.215619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.215619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.215619 (E_RNA) where: Base-Base interactions energy: -196.358 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.847 local terms energy: -117.010945 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -28.203 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -281.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109101 (E_RNA) where: Base-Base interactions energy: -164.523 where: short stacking energy: -95.860 Base-Backbone interact. energy: 0.635 local terms energy: -117.221267 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -302.057983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.057983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.057983 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -91.776 Base-Backbone interact. energy: -1.123 local terms energy: -117.566436 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -270.588631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.588631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588631 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.213 local terms energy: -110.074832 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -138.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979139 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.625 local terms energy: -76.650065 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -124.206755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.206755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.206755 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.658 local terms energy: -71.542296 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -119.627412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627412 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -34.112 Base-Backbone interact. energy: -1.573 local terms energy: -82.216447 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -404.934462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.934462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934462 (E_RNA) where: Base-Base interactions energy: -265.675 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.254 local terms energy: -139.005122 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -380.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.656881 (E_RNA) where: Base-Base interactions energy: -251.044 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.012 local terms energy: -129.600519 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -381.611553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611553 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.225 local terms energy: -120.172204 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -327.842921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.842921 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -107.116 Base-Backbone interact. energy: -1.973 local terms energy: -124.441338 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -306.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.779164 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.366 local terms energy: -121.317511 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -26.735 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -278.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.865640 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -91.881 Base-Backbone interact. energy: -0.225 local terms energy: -107.590757 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -245.207376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.207376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.207376 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.510 local terms energy: -91.212389 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -20.000 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -148.506133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.506133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.506133 (E_RNA) where: Base-Base interactions energy: -63.027 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.971 local terms energy: -84.508302 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -129.843988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.843988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.843988 (E_RNA) where: Base-Base interactions energy: -48.879 where: short stacking energy: -45.637 Base-Backbone interact. energy: -1.354 local terms energy: -79.611733 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -116.669196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.669196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669196 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -33.960 Base-Backbone interact. energy: 0.343 local terms energy: -81.033842 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -404.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.645512 (E_RNA) where: Base-Base interactions energy: -268.361 where: short stacking energy: -130.432 Base-Backbone interact. energy: -1.734 local terms energy: -134.550472 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -403.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.438786 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.612 local terms energy: -133.206935 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -370.152100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152100 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.317 local terms energy: -127.033178 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.257 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -335.970935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970935 (E_RNA) where: Base-Base interactions energy: -217.494 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.798 local terms energy: -117.679277 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -302.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.600085 (E_RNA) where: Base-Base interactions energy: -196.025 where: short stacking energy: -98.469 Base-Backbone interact. energy: -0.346 local terms energy: -106.229484 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -272.127873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127873 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -83.252 Base-Backbone interact. energy: 0.104 local terms energy: -112.302021 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -224.649032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.649032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.649032 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -68.248 Base-Backbone interact. energy: 1.777 local terms energy: -89.863219 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -153.517881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.517881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.517881 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -59.009 Base-Backbone interact. energy: -0.348 local terms energy: -91.709004 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -122.141054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.141054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.141054 (E_RNA) where: Base-Base interactions energy: -47.071 where: short stacking energy: -38.134 Base-Backbone interact. energy: 2.185 local terms energy: -77.255850 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -125.279639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.279639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.279639 (E_RNA) where: Base-Base interactions energy: -51.495 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.686 local terms energy: -73.098539 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -1.122 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -402.225526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.225526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.225526 (E_RNA) where: Base-Base interactions energy: -268.766 where: short stacking energy: -128.084 Base-Backbone interact. energy: -1.238 local terms energy: -132.221156 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -388.183423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183423 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.344 local terms energy: -126.069037 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -341.690839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.690839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.690839 (E_RNA) where: Base-Base interactions energy: -222.269 where: short stacking energy: -102.323 Base-Backbone interact. energy: -1.074 local terms energy: -118.347943 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -351.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.651374 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -114.679 Base-Backbone interact. energy: 2.709 local terms energy: -114.341712 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -297.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.547482 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.278 local terms energy: -116.613612 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -22.926 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -269.193382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.193382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.193382 (E_RNA) where: Base-Base interactions energy: -166.138 where: short stacking energy: -86.421 Base-Backbone interact. energy: -1.031 local terms energy: -102.024387 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -227.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629992 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -73.355 Base-Backbone interact. energy: -0.048 local terms energy: -104.448259 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -14.658 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -154.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.449403 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.039 local terms energy: -82.152348 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -132.883676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883676 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -47.957 Base-Backbone interact. energy: -0.348 local terms energy: -75.052747 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -115.462906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.462906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.462906 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -44.172 Base-Backbone interact. energy: 1.923 local terms energy: -68.643566 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -407.054802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.054802 (E_RNA) where: Base-Base interactions energy: -266.761 where: short stacking energy: -111.988 Base-Backbone interact. energy: -2.617 local terms energy: -137.676846 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.436 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.514567 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -123.959 Base-Backbone interact. energy: 0.034 local terms energy: -133.323443 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -324.774246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.774246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.774246 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -111.094 Base-Backbone interact. energy: -1.103 local terms energy: -119.078328 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -366.093313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.093313 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -111.140 Base-Backbone interact. energy: 0.256 local terms energy: -136.223818 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.347 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -303.337262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337262 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -102.719 Base-Backbone interact. energy: -0.266 local terms energy: -108.315846 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -24.189 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -265.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.534333 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -80.536 Base-Backbone interact. energy: -1.286 local terms energy: -106.007040 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -195.912908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.912908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.912908 (E_RNA) where: Base-Base interactions energy: -102.580 where: short stacking energy: -61.104 Base-Backbone interact. energy: 0.943 local terms energy: -94.276417 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -155.826812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.826812 (E_RNA) where: Base-Base interactions energy: -75.108 where: short stacking energy: -58.617 Base-Backbone interact. energy: -0.372 local terms energy: -80.346670 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -128.336484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.336484 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.925 local terms energy: -84.511706 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -16.495 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -135.875898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.875898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.875898 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.392 local terms energy: -68.926319 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -1.582 tors. eta vs tors. theta energy: -2.648 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -384.673815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.673815 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -119.799 Base-Backbone interact. energy: 0.687 local terms energy: -128.849368 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -391.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.256999 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -118.178 Base-Backbone interact. energy: -1.993 local terms energy: -133.356381 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -37.162 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -376.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746252 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.061 local terms energy: -135.339886 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -34.140 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -308.027013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027013 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.327 local terms energy: -120.210644 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -29.932 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -280.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.887887 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.065 local terms energy: -96.862513 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -266.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.801413 (E_RNA) where: Base-Base interactions energy: -161.681 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.454 local terms energy: -104.667032 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -21.731 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -183.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.382341 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.608 local terms energy: -83.943648 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -159.667413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.667413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.667413 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.513 local terms energy: -91.365909 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -123.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.766841 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -44.993 Base-Backbone interact. energy: 2.366 local terms energy: -81.140579 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -132.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.863348 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -44.971 Base-Backbone interact. energy: 0.419 local terms energy: -80.817503 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -1.541 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -385.604864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604864 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.613 local terms energy: -135.221736 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -33.296 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -376.170377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.170377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.170377 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.015 local terms energy: -131.810955 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -383.230193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.230193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.230193 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.724 local terms energy: -122.288442 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -33.006 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -314.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553262 (E_RNA) where: Base-Base interactions energy: -192.776 where: short stacking energy: -96.998 Base-Backbone interact. energy: 0.005 local terms energy: -121.782061 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -28.886 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -290.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.852817 (E_RNA) where: Base-Base interactions energy: -167.116 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.108 local terms energy: -123.628579 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -278.093772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.093772 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.702 local terms energy: -109.809581 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -203.501437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.501437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.501437 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -69.739 Base-Backbone interact. energy: 0.491 local terms energy: -80.718156 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -135.433327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.433327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.433327 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.571 local terms energy: -82.795750 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -141.291282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.291282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.291282 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -46.684 Base-Backbone interact. energy: 1.439 local terms energy: -88.121153 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -115.484201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484201 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.516 local terms energy: -73.761803 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.635818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.635818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635818 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -111.075 Base-Backbone interact. energy: -1.244 local terms energy: -140.411782 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -370.125584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125584 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -116.080 Base-Backbone interact. energy: -2.127 local terms energy: -129.054794 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -30.507 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -366.070747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.070747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.070747 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.865 local terms energy: -121.294074 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -333.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730045 (E_RNA) where: Base-Base interactions energy: -205.396 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.010 local terms energy: -128.323441 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -289.177610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177610 (E_RNA) where: Base-Base interactions energy: -179.099 where: short stacking energy: -92.423 Base-Backbone interact. energy: 1.209 local terms energy: -111.287319 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -280.276471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.276471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.276471 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -86.835 Base-Backbone interact. energy: 0.903 local terms energy: -116.078678 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -19.669 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -141.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.903809 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.415 local terms energy: -87.300766 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -204.086859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.086859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.086859 (E_RNA) where: Base-Base interactions energy: -112.214 where: short stacking energy: -72.404 Base-Backbone interact. energy: -0.906 local terms energy: -90.966572 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -135.465570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.465570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.465570 (E_RNA) where: Base-Base interactions energy: -60.872 where: short stacking energy: -51.317 Base-Backbone interact. energy: -0.324 local terms energy: -74.269823 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -112.851801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.851801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.851801 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -40.963 Base-Backbone interact. energy: 0.203 local terms energy: -68.231390 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -388.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.828671 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -116.486 Base-Backbone interact. energy: -1.256 local terms energy: -125.007121 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -30.224 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -369.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.723363 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.299 local terms energy: -125.122770 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -366.643125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.643125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.643125 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.021 local terms energy: -117.748381 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -14.414 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -287.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.739439 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.455 local terms energy: -112.231327 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -318.138506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138506 (E_RNA) where: Base-Base interactions energy: -196.446 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.470 local terms energy: -121.223145 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -277.705309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705309 (E_RNA) where: Base-Base interactions energy: -172.054 where: short stacking energy: -98.604 Base-Backbone interact. energy: 0.106 local terms energy: -105.757914 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -150.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.898652 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.204 local terms energy: -92.075948 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -246.103690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.103690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.103690 (E_RNA) where: Base-Base interactions energy: -155.978 where: short stacking energy: -60.324 Base-Backbone interact. energy: 2.462 local terms energy: -92.587638 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -137.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.862422 (E_RNA) where: Base-Base interactions energy: -60.656 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.151 local terms energy: -77.054723 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -113.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.352953 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.068 local terms energy: -75.206943 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -381.822895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.822895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.822895 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.067 local terms energy: -118.870423 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.587 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -388.988170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988170 (E_RNA) where: Base-Base interactions energy: -250.881 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.182 local terms energy: -137.925424 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -361.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.484415 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.115 local terms energy: -118.482111 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -296.608277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.608277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.608277 (E_RNA) where: Base-Base interactions energy: -177.710 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.755 local terms energy: -118.142937 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -306.715202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.715202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.715202 (E_RNA) where: Base-Base interactions energy: -197.326 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.228 local terms energy: -109.161883 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -23.516 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -272.227932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.227932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.227932 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.267 local terms energy: -109.838790 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -233.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.365818 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.997 local terms energy: -97.906336 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -14.713 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -135.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.370846 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.126 local terms energy: -84.665491 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -10.112 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -131.871409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.871409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.871409 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.117 local terms energy: -87.890388 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: 5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -121.987409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.987409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.987409 (E_RNA) where: Base-Base interactions energy: -44.594 where: short stacking energy: -44.594 Base-Backbone interact. energy: 0.201 local terms energy: -77.594642 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -397.104178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.104178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.104178 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -119.176 Base-Backbone interact. energy: -2.341 local terms energy: -131.993580 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -400.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.610634 (E_RNA) where: Base-Base interactions energy: -273.357 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.325 local terms energy: -126.927703 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -366.073346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.073346 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -116.848 Base-Backbone interact. energy: -1.530 local terms energy: -121.985198 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -317.717742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.717742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.717742 (E_RNA) where: Base-Base interactions energy: -195.014 where: short stacking energy: -101.714 Base-Backbone interact. energy: -0.178 local terms energy: -122.526101 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -31.732 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -295.802314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.802314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.802314 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.343 local terms energy: -104.922813 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -286.935243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.935243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.935243 (E_RNA) where: Base-Base interactions energy: -169.469 where: short stacking energy: -87.148 Base-Backbone interact. energy: 0.266 local terms energy: -117.732240 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -270.906427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906427 (E_RNA) where: Base-Base interactions energy: -170.810 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.807 local terms energy: -99.289444 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -142.331514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.331514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.331514 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.444 local terms energy: -98.388116 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -135.809355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.809355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.809355 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -48.438 Base-Backbone interact. energy: -0.207 local terms energy: -77.943492 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -126.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.533756 (E_RNA) where: Base-Base interactions energy: -66.792 where: short stacking energy: -38.478 Base-Backbone interact. energy: -1.312 local terms energy: -58.429997 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -393.653732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.653732 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.738 local terms energy: -126.908439 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -381.095102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.095102 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -116.862 Base-Backbone interact. energy: 0.310 local terms energy: -131.739219 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -361.359132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359132 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.664 local terms energy: -133.333216 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -33.801 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -324.991343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.991343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.991343 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.092 local terms energy: -124.277454 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -33.338 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -299.395151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.395151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.395151 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.304 local terms energy: -113.118703 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -266.342125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.342125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342125 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -77.701 Base-Backbone interact. energy: -0.269 local terms energy: -97.950949 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -265.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513115 (E_RNA) where: Base-Base interactions energy: -160.545 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.122 local terms energy: -104.846033 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -134.544458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544458 (E_RNA) where: Base-Base interactions energy: -50.083 where: short stacking energy: -48.877 Base-Backbone interact. energy: 0.079 local terms energy: -84.540663 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -125.668679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.668679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.668679 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.311 local terms energy: -83.413251 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -116.871826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.871826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.871826 (E_RNA) where: Base-Base interactions energy: -36.381 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.325 local terms energy: -80.165489 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: 0.851 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -400.550656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.550656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550656 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -130.927 Base-Backbone interact. energy: -1.513 local terms energy: -132.603894 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -387.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299307 (E_RNA) where: Base-Base interactions energy: -262.610 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.543 local terms energy: -124.145518 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -372.744975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.744975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744975 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -116.375 Base-Backbone interact. energy: 1.376 local terms energy: -131.667097 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -320.349321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349321 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.889 local terms energy: -112.645089 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -29.673 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -312.980636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.980636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.980636 (E_RNA) where: Base-Base interactions energy: -196.597 where: short stacking energy: -102.060 Base-Backbone interact. energy: 0.297 local terms energy: -116.680529 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -251.043280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.043280 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.553 local terms energy: -101.755653 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -257.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.157541 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -84.288 Base-Backbone interact. energy: -1.337 local terms energy: -107.678336 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.812 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -161.091282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.091282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.091282 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.633 local terms energy: -92.430665 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -121.922293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.922293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.922293 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.213 local terms energy: -76.132062 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -126.371645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.371645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.371645 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.538 local terms energy: -69.218638 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -391.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.528782 (E_RNA) where: Base-Base interactions energy: -263.159 where: short stacking energy: -124.829 Base-Backbone interact. energy: -1.058 local terms energy: -127.311748 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -33.245 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -385.634689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634689 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -113.577 Base-Backbone interact. energy: -2.510 local terms energy: -124.802374 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -369.873571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.873571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.873571 (E_RNA) where: Base-Base interactions energy: -238.617 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.450 local terms energy: -130.806650 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -327.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271761 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -106.445 Base-Backbone interact. energy: -1.454 local terms energy: -122.946619 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.944 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -315.263968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.263968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263968 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.201 local terms energy: -116.589832 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -233.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.891863 (E_RNA) where: Base-Base interactions energy: -133.509 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.924 local terms energy: -99.458903 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -270.540418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.540418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.540418 (E_RNA) where: Base-Base interactions energy: -167.678 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.310 local terms energy: -102.553156 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -21.583 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -149.569420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.569420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.569420 (E_RNA) where: Base-Base interactions energy: -59.075 where: short stacking energy: -56.792 Base-Backbone interact. energy: -0.048 local terms energy: -90.446866 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -20.397 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -127.988516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.988516 (E_RNA) where: Base-Base interactions energy: -44.652 where: short stacking energy: -41.189 Base-Backbone interact. energy: 2.628 local terms energy: -85.964375 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.471 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -119.926226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926226 (E_RNA) where: Base-Base interactions energy: -41.633 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.027 local terms energy: -78.266606 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.709614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.709614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709614 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.662 local terms energy: -121.265119 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.171 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: 287 Temperature: 0.950000 Total energy: -383.158659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.158659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.158659 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -105.445 Base-Backbone interact. energy: -3.538 local terms energy: -126.008614 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -31.429 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -367.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161341 (E_RNA) where: Base-Base interactions energy: -240.507 where: short stacking energy: -105.873 Base-Backbone interact. energy: 0.770 local terms energy: -127.423721 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -21.885 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -322.848663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.848663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.848663 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -115.370 Base-Backbone interact. energy: 1.901 local terms energy: -124.538069 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -310.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.091829 (E_RNA) where: Base-Base interactions energy: -194.257 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.248 local terms energy: -115.587739 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -288.824084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824084 (E_RNA) where: Base-Base interactions energy: -181.541 where: short stacking energy: -92.109 Base-Backbone interact. energy: -1.366 local terms energy: -105.916668 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -262.294021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.294021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.294021 (E_RNA) where: Base-Base interactions energy: -154.911 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.171 local terms energy: -107.211807 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -139.020995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020995 (E_RNA) where: Base-Base interactions energy: -60.739 where: short stacking energy: -57.171 Base-Backbone interact. energy: -1.675 local terms energy: -76.606353 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -124.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.836265 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -43.012 Base-Backbone interact. energy: -0.514 local terms energy: -69.364478 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.917583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.917583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.917583 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.414 local terms energy: -84.563055 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.270 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -395.001522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.001522 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -113.696 Base-Backbone interact. energy: -1.263 local terms energy: -129.892393 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -33.221 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -381.381576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.381576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381576 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.195 local terms energy: -128.914402 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -31.132 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -363.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.450123 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.737 local terms energy: -125.410979 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -312.743789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.743789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.743789 (E_RNA) where: Base-Base interactions energy: -192.313 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.614 local terms energy: -119.817142 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -36.118 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -305.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.578670 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -105.008 Base-Backbone interact. energy: 0.417 local terms energy: -106.624851 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -17.922 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -294.496315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.496315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496315 (E_RNA) where: Base-Base interactions energy: -173.664 where: short stacking energy: -101.286 Base-Backbone interact. energy: -1.259 local terms energy: -119.572840 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -27.805 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: 288 Temperature: 1.200000 Total energy: -262.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.746430 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.216 local terms energy: -110.916832 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -136.987866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.987866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.987866 (E_RNA) where: Base-Base interactions energy: -37.983 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.608 local terms energy: -98.396396 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -15.980 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -119.585802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.585802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.585802 (E_RNA) where: Base-Base interactions energy: -46.705 where: short stacking energy: -40.330 Base-Backbone interact. energy: 1.688 local terms energy: -74.569575 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -133.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.648247 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.381 local terms energy: -74.433095 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -390.087912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087912 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.296 local terms energy: -124.976350 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -396.538250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.538250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.538250 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.131 local terms energy: -126.495694 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.016 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -362.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.057070 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.282 local terms energy: -123.932878 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -305.548129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.548129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.548129 (E_RNA) where: Base-Base interactions energy: -189.044 where: short stacking energy: -98.135 Base-Backbone interact. energy: -0.122 local terms energy: -116.382854 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -324.853986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.853986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.853986 (E_RNA) where: Base-Base interactions energy: -203.323 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.108 local terms energy: -121.423159 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.910 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: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -246.527090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.527090 (E_RNA) where: Base-Base interactions energy: -139.255 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.180 local terms energy: -107.092204 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -276.209461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.209461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.209461 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -88.097 Base-Backbone interact. energy: -1.276 local terms energy: -110.461421 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -148.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.164322 (E_RNA) where: Base-Base interactions energy: -72.437 where: short stacking energy: -42.522 Base-Backbone interact. energy: -1.066 local terms energy: -74.661688 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -135.079223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.079223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.079223 (E_RNA) where: Base-Base interactions energy: -38.841 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.581 local terms energy: -95.657642 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -142.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192342 (E_RNA) where: Base-Base interactions energy: -50.111 where: short stacking energy: -44.417 Base-Backbone interact. energy: 0.766 local terms energy: -92.847373 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -404.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.541215 (E_RNA) where: Base-Base interactions energy: -277.572 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.459 local terms energy: -126.509436 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -387.254532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254532 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.428 local terms energy: -133.791046 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -31.907 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -357.815427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.815427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.815427 (E_RNA) where: Base-Base interactions energy: -237.077 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.443 local terms energy: -120.295552 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -30.320 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -328.149574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.149574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.149574 (E_RNA) where: Base-Base interactions energy: -193.812 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.675 local terms energy: -133.662908 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -310.939204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.939204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.939204 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.506 local terms energy: -109.964235 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -252.034784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.034784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.034784 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.688 local terms energy: -109.829694 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -16.256 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -254.160580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.160580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.160580 (E_RNA) where: Base-Base interactions energy: -155.952 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.308 local terms energy: -97.900549 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -149.841587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.841587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.841587 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.251 local terms energy: -98.785143 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -131.163525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163525 (E_RNA) where: Base-Base interactions energy: -59.031 where: short stacking energy: -44.468 Base-Backbone interact. energy: -0.476 local terms energy: -71.657420 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -126.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.292073 (E_RNA) where: Base-Base interactions energy: -49.990 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.332 local terms energy: -75.969736 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -393.809700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.809700 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.951 local terms energy: -133.748696 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -376.479156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.479156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.479156 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.969 local terms energy: -122.690456 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.625 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -359.838304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.838304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.838304 (E_RNA) where: Base-Base interactions energy: -231.138 where: short stacking energy: -108.929 Base-Backbone interact. energy: -1.639 local terms energy: -127.061493 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -31.701 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: 291 Temperature: 1.050000 Total energy: -322.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.673351 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.449 local terms energy: -114.196342 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -306.416797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.416797 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.285 local terms energy: -101.628056 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -262.971488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.971488 (E_RNA) where: Base-Base interactions energy: -153.339 where: short stacking energy: -92.845 Base-Backbone interact. energy: -0.237 local terms energy: -109.395549 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -233.510285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.510285 (E_RNA) where: Base-Base interactions energy: -139.568 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.151 local terms energy: -93.790892 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -13.633 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -136.777850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.777850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.777850 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.267 local terms energy: -82.195391 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -131.209819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.209819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.209819 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.542 local terms energy: -74.308041 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -126.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.390606 (E_RNA) where: Base-Base interactions energy: -54.496 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.267 local terms energy: -71.627929 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: 0.397 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -392.498513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.498513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498513 (E_RNA) where: Base-Base interactions energy: -261.534 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.439 local terms energy: -130.525337 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -390.617806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.617806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.617806 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.506 local terms energy: -138.975525 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.169 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -354.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.028215 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.214 local terms energy: -127.950023 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -27.925 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -330.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535959 (E_RNA) where: Base-Base interactions energy: -208.562 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.161 local terms energy: -121.812864 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -313.291560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.291560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.291560 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -108.227 Base-Backbone interact. energy: -0.813 local terms energy: -126.071530 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -274.283595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.283595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283595 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -88.275 Base-Backbone interact. energy: 2.272 local terms energy: -101.220273 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -21.160 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -248.757159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.757159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.757159 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.163 local terms energy: -102.517899 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -16.758 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -157.004243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.004243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004243 (E_RNA) where: Base-Base interactions energy: -73.260 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.308 local terms energy: -83.435314 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -123.438708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.438708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.438708 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.985 local terms energy: -85.736593 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.883 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -117.654968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.654968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.654968 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.507 local terms energy: -76.454579 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -399.338237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.338237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.338237 (E_RNA) where: Base-Base interactions energy: -264.895 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.548 local terms energy: -134.991322 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -398.848475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.848475 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.429 local terms energy: -132.519790 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -34.823 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -352.732100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.732100 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -104.646 Base-Backbone interact. energy: 0.916 local terms energy: -122.199809 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -320.765117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.765117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765117 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.029 local terms energy: -117.951830 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.825 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -310.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.106588 (E_RNA) where: Base-Base interactions energy: -189.953 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.318 local terms energy: -119.835605 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.628 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -238.841232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.841232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.841232 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.362 local terms energy: -90.509625 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -252.022217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.022217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.022217 (E_RNA) where: Base-Base interactions energy: -151.164 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.125 local terms energy: -100.733684 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -137.701573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.701573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.701573 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.214 local terms energy: -76.929294 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.035 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -130.486739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486739 (E_RNA) where: Base-Base interactions energy: -48.384 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.241 local terms energy: -81.861281 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -113.755364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.755364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.755364 (E_RNA) where: Base-Base interactions energy: -31.413 where: short stacking energy: -31.413 Base-Backbone interact. energy: -0.283 local terms energy: -82.059757 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.529 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -399.008208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.008208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.008208 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -125.339 Base-Backbone interact. energy: -1.518 local terms energy: -132.875795 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.304 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -387.809930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.809930 (E_RNA) where: Base-Base interactions energy: -255.096 where: short stacking energy: -122.148 Base-Backbone interact. energy: 1.100 local terms energy: -133.814719 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.835 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -366.343939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343939 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.492 local terms energy: -128.210864 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -313.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.208735 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.027 local terms energy: -120.101463 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -288.621784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.621784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621784 (E_RNA) where: Base-Base interactions energy: -180.071 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.995 local terms energy: -107.556122 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.352 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -242.110952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.110952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.110952 (E_RNA) where: Base-Base interactions energy: -140.395 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.365 local terms energy: -101.351887 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -226.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.612241 (E_RNA) where: Base-Base interactions energy: -136.425 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.468 local terms energy: -89.719270 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.748 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: 294 Temperature: 1.250000 Total energy: -165.888351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.888351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888351 (E_RNA) where: Base-Base interactions energy: -84.011 where: short stacking energy: -44.485 Base-Backbone interact. energy: -0.994 local terms energy: -80.883137 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -128.453194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.453194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.453194 (E_RNA) where: Base-Base interactions energy: -53.489 where: short stacking energy: -46.455 Base-Backbone interact. energy: -1.618 local terms energy: -73.346273 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -126.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.541311 (E_RNA) where: Base-Base interactions energy: -32.557 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.484 local terms energy: -93.500950 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -387.516283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.516283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516283 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.339 local terms energy: -133.479555 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -33.612 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -373.312945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312945 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.302 local terms energy: -122.700540 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -361.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.733415 (E_RNA) where: Base-Base interactions energy: -239.541 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.631 local terms energy: -121.561417 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -305.003890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.003890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.003890 (E_RNA) where: Base-Base interactions energy: -195.177 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.256 local terms energy: -109.570289 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -318.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.058491 (E_RNA) where: Base-Base interactions energy: -198.542 where: short stacking energy: -105.621 Base-Backbone interact. energy: 0.888 local terms energy: -120.403958 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -28.547 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -248.903030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.903030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.903030 (E_RNA) where: Base-Base interactions energy: -157.783 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.105 local terms energy: -91.014500 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -17.231 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -219.159525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.159525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.159525 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.405 local terms energy: -84.799810 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -136.142766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.142766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.142766 (E_RNA) where: Base-Base interactions energy: -62.934 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.425 local terms energy: -72.783198 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -133.573746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.573746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.573746 (E_RNA) where: Base-Base interactions energy: -52.060 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.126 local terms energy: -81.388079 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.117465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.117465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.117465 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -34.364 Base-Backbone interact. energy: 1.335 local terms energy: -76.850406 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -0.902 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -405.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.074156 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.818 local terms energy: -140.109911 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -377.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.560489 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.208 local terms energy: -132.919641 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -365.546171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.546171 (E_RNA) where: Base-Base interactions energy: -245.858 where: short stacking energy: -126.381 Base-Backbone interact. energy: 1.792 local terms energy: -121.480258 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -326.715397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715397 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.635 local terms energy: -128.036980 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.151 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -266.488700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.488700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.488700 (E_RNA) where: Base-Base interactions energy: -164.527 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.622 local terms energy: -101.339786 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -297.455851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.455851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.455851 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.189 local terms energy: -100.604272 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -224.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.710449 (E_RNA) where: Base-Base interactions energy: -131.102 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.746 local terms energy: -92.863079 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -142.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.780215 (E_RNA) where: Base-Base interactions energy: -54.079 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.364 local terms energy: -88.337166 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -134.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.060765 (E_RNA) where: Base-Base interactions energy: -50.443 where: short stacking energy: -39.364 Base-Backbone interact. energy: -1.056 local terms energy: -82.562626 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -140.785533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.785533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.785533 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -61.409 Base-Backbone interact. energy: 0.043 local terms energy: -79.420058 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -9.989 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -390.320217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320217 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.271 local terms energy: -137.460997 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.789 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -379.594114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594114 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.011 local terms energy: -133.490750 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.407 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -363.357037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.357037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.357037 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -113.157 Base-Backbone interact. energy: -1.216 local terms energy: -124.983482 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -287.020739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020739 (E_RNA) where: Base-Base interactions energy: -172.803 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.275 local terms energy: -113.942236 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.847 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -321.544267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.544267 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -106.103 Base-Backbone interact. energy: 0.030 local terms energy: -125.781489 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -32.625 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -311.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.462453 (E_RNA) where: Base-Base interactions energy: -203.999 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.164 local terms energy: -107.299365 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -236.921779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.921779 (E_RNA) where: Base-Base interactions energy: -129.541 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.137 local terms energy: -107.243935 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -148.419401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.419401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.419401 (E_RNA) where: Base-Base interactions energy: -60.931 where: short stacking energy: -57.015 Base-Backbone interact. energy: -0.101 local terms energy: -87.386734 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -126.776055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.776055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.776055 (E_RNA) where: Base-Base interactions energy: -41.977 where: short stacking energy: -39.846 Base-Backbone interact. energy: -0.846 local terms energy: -83.953494 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -167.479779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.479779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.479779 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.691 local terms energy: -78.400321 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -381.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.308539 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.072 local terms energy: -138.296709 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -32.094 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -382.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.408793 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.441 local terms energy: -124.948854 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -29.895 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -361.232699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232699 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.190 local terms energy: -128.998429 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -33.680 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -295.652430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.652430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.652430 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.068 local terms energy: -114.832736 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -307.135631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.135631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.135631 (E_RNA) where: Base-Base interactions energy: -190.446 where: short stacking energy: -99.768 Base-Backbone interact. energy: -1.304 local terms energy: -115.385592 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -31.908 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -290.140284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140284 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.829 local terms energy: -98.997344 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -244.842905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.842905 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -71.632 Base-Backbone interact. energy: 0.380 local terms energy: -105.556690 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -149.004056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.004056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.004056 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.323 local terms energy: -92.356380 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -127.093401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.093401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.093401 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -41.048 Base-Backbone interact. energy: -1.034 local terms energy: -69.720545 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: 8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -122.979988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979988 (E_RNA) where: Base-Base interactions energy: -51.109 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.291 local terms energy: -71.580393 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -377.259201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.259201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.259201 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.047 local terms energy: -129.748384 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.435 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -390.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.089701 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.165 local terms energy: -129.707204 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -371.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385402 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.844 local terms energy: -121.817254 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -306.417077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.417077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.417077 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.157 local terms energy: -118.428039 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -326.248132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.248132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.248132 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.024 local terms energy: -118.183665 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -285.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.022123 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.040 local terms energy: -101.947094 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -199.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.697945 (E_RNA) where: Base-Base interactions energy: -107.024 where: short stacking energy: -63.144 Base-Backbone interact. energy: -1.628 local terms energy: -91.046409 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -162.288556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.288556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.288556 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -51.418 Base-Backbone interact. energy: -0.269 local terms energy: -93.954301 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -5.836 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -132.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.148871 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -49.835 Base-Backbone interact. energy: 2.492 local terms energy: -83.245314 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -6.724 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -119.158991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.158991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.158991 (E_RNA) where: Base-Base interactions energy: -47.265 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.886 local terms energy: -71.008262 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -387.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.307190 (E_RNA) where: Base-Base interactions energy: -250.960 where: short stacking energy: -122.764 Base-Backbone interact. energy: 0.101 local terms energy: -136.448328 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -370.838356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.838356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.838356 (E_RNA) where: Base-Base interactions energy: -241.867 where: short stacking energy: -107.339 Base-Backbone interact. energy: 0.458 local terms energy: -129.428809 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -369.000385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.000385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.000385 (E_RNA) where: Base-Base interactions energy: -247.383 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.275 local terms energy: -121.342415 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -270.039284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.039284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.039284 (E_RNA) where: Base-Base interactions energy: -169.455 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.326 local terms energy: -100.258228 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -326.811759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.811759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.811759 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.286 local terms energy: -117.966897 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -26.965 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -300.955966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.955966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.955966 (E_RNA) where: Base-Base interactions energy: -195.998 where: short stacking energy: -104.174 Base-Backbone interact. energy: 0.520 local terms energy: -105.478200 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -145.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651087 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.438 local terms energy: -83.568107 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -12.893 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -215.361739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.361739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.361739 (E_RNA) where: Base-Base interactions energy: -118.118 where: short stacking energy: -54.807 Base-Backbone interact. energy: -1.098 local terms energy: -96.144827 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -163.566234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.566234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.566234 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -42.028 Base-Backbone interact. energy: -0.796 local terms energy: -93.717861 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -8.735 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -117.481142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.481142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.481142 (E_RNA) where: Base-Base interactions energy: -46.221 where: short stacking energy: -42.442 Base-Backbone interact. energy: -0.471 local terms energy: -70.789028 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -404.144465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.144465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144465 (E_RNA) where: Base-Base interactions energy: -278.071 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.023 local terms energy: -126.050483 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -380.953849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953849 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -120.482 Base-Backbone interact. energy: -1.939 local terms energy: -138.116936 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -363.612872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.612872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612872 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.361 local terms energy: -112.365639 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -297.288736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288736 (E_RNA) where: Base-Base interactions energy: -177.041 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.280 local terms energy: -119.967262 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -270.646701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.646701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.646701 (E_RNA) where: Base-Base interactions energy: -169.783 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.111 local terms energy: -100.753043 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -290.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.525956 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.121 local terms energy: -113.871931 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -30.108 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -166.726547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.726547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.726547 (E_RNA) where: Base-Base interactions energy: -73.219 where: short stacking energy: -68.693 Base-Backbone interact. energy: 2.502 local terms energy: -96.009587 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -222.745671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.745671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.745671 (E_RNA) where: Base-Base interactions energy: -125.476 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.193 local terms energy: -97.076483 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -139.142456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.142456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.142456 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.311 local terms energy: -82.852782 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -126.627831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627831 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -37.965 Base-Backbone interact. energy: -0.811 local terms energy: -74.614268 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -402.500931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.500931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.500931 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -111.134 Base-Backbone interact. energy: 0.173 local terms energy: -128.453807 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -393.793290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.793290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793290 (E_RNA) where: Base-Base interactions energy: -262.468 where: short stacking energy: -123.483 Base-Backbone interact. energy: 2.784 local terms energy: -134.109587 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -33.072 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -368.131196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131196 (E_RNA) where: Base-Base interactions energy: -251.116 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.423 local terms energy: -116.592812 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -340.667950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.667950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.667950 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -102.596 Base-Backbone interact. energy: -1.408 local terms energy: -111.833660 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -18.147 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -314.029702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.029702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.029702 (E_RNA) where: Base-Base interactions energy: -202.078 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.248 local terms energy: -111.703755 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -273.418092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.418092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.418092 (E_RNA) where: Base-Base interactions energy: -158.936 where: short stacking energy: -91.998 Base-Backbone interact. energy: 0.303 local terms energy: -114.785102 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -215.399506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.399506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.399506 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.067 local terms energy: -96.016263 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -150.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.016979 (E_RNA) where: Base-Base interactions energy: -69.944 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.244 local terms energy: -79.828519 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -7.824 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -127.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.045813 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.554 local terms energy: -75.929949 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -118.572001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572001 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -41.991 Base-Backbone interact. energy: 1.256 local terms energy: -69.313279 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 3.741 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -393.785863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.785863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.785863 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.339 local terms energy: -136.404254 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -367.557555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.557555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.557555 (E_RNA) where: Base-Base interactions energy: -245.658 where: short stacking energy: -119.660 Base-Backbone interact. energy: 3.721 local terms energy: -125.620746 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -380.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.817181 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.322 local terms energy: -127.764562 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -310.020354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.020354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.020354 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.015 local terms energy: -116.931797 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -346.329085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.329085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.329085 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -111.102 Base-Backbone interact. energy: -1.286 local terms energy: -119.594451 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -33.981 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -233.957273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.957273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957273 (E_RNA) where: Base-Base interactions energy: -141.029 where: short stacking energy: -66.209 Base-Backbone interact. energy: 1.097 local terms energy: -94.025446 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -266.670946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.670946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.670946 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -96.864 Base-Backbone interact. energy: 0.267 local terms energy: -108.718482 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -162.727537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.727537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.727537 (E_RNA) where: Base-Base interactions energy: -94.575 where: short stacking energy: -63.176 Base-Backbone interact. energy: -0.742 local terms energy: -67.410395 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -136.528693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.528693 (E_RNA) where: Base-Base interactions energy: -52.398 where: short stacking energy: -51.751 Base-Backbone interact. energy: -0.719 local terms energy: -83.411845 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -4.495 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -109.301862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301862 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.421 local terms energy: -64.088603 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -381.474298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474298 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -120.517 Base-Backbone interact. energy: -2.084 local terms energy: -129.935143 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -380.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665796 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -119.367 Base-Backbone interact. energy: -1.922 local terms energy: -124.041688 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.304 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -379.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.710865 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.905 local terms energy: -117.273040 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -297.205980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.205980 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.350 local terms energy: -103.025909 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -26.312 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: 304 Temperature: 1.100000 Total energy: -321.248739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.248739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248739 (E_RNA) where: Base-Base interactions energy: -212.256 where: short stacking energy: -112.291 Base-Backbone interact. energy: -0.008 local terms energy: -108.984815 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -240.808778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.808778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.808778 (E_RNA) where: Base-Base interactions energy: -156.677 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.793 local terms energy: -83.338383 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -12.499 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -233.817789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817789 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.402 local terms energy: -96.283465 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -138.673805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.673805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673805 (E_RNA) where: Base-Base interactions energy: -56.103 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.132 local terms energy: -82.438919 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -133.350927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.350927 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.606 local terms energy: -75.309297 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: 7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -115.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.644525 (E_RNA) where: Base-Base interactions energy: -39.461 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.165 local terms energy: -76.019205 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -394.897221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.897221 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.114 local terms energy: -127.250994 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -393.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.068159 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.179 local terms energy: -133.374222 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -373.912969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.912969 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.314 local terms energy: -132.961931 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -344.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.020642 (E_RNA) where: Base-Base interactions energy: -220.794 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.348 local terms energy: -122.878978 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -311.512530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.512530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.512530 (E_RNA) where: Base-Base interactions energy: -190.148 where: short stacking energy: -105.431 Base-Backbone interact. energy: 2.025 local terms energy: -123.390125 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -33.047 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -265.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.444038 (E_RNA) where: Base-Base interactions energy: -165.805 where: short stacking energy: -79.270 Base-Backbone interact. energy: 0.299 local terms energy: -99.938717 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -231.073504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073504 (E_RNA) where: Base-Base interactions energy: -131.601 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.418 local terms energy: -99.054871 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -16.702 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -140.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.657620 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.976 local terms energy: -82.020359 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -133.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.420746 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.434 local terms energy: -77.802100 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -122.754528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.754528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.754528 (E_RNA) where: Base-Base interactions energy: -49.038 where: short stacking energy: -48.166 Base-Backbone interact. energy: 0.276 local terms energy: -73.992391 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: 0.623 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -392.646579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646579 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.655 local terms energy: -125.344387 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.022 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -384.096630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.096630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.096630 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -101.331 Base-Backbone interact. energy: -1.974 local terms energy: -130.662175 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -365.722213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.722213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.722213 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.356 local terms energy: -116.246752 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -308.247503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.247503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.247503 (E_RNA) where: Base-Base interactions energy: -196.180 where: short stacking energy: -100.793 Base-Backbone interact. energy: 0.204 local terms energy: -112.271962 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -27.644 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -326.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261794 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -99.718 Base-Backbone interact. energy: 1.664 local terms energy: -122.236429 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -273.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.932609 (E_RNA) where: Base-Base interactions energy: -164.310 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.164 local terms energy: -109.458428 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -23.436 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -227.106067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.106067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.106067 (E_RNA) where: Base-Base interactions energy: -130.854 where: short stacking energy: -73.261 Base-Backbone interact. energy: 0.878 local terms energy: -97.129890 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -168.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.004047 (E_RNA) where: Base-Base interactions energy: -70.024 where: short stacking energy: -62.362 Base-Backbone interact. energy: 0.175 local terms energy: -98.155256 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -12.723 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -131.245246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.245246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.245246 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -41.020 Base-Backbone interact. energy: 1.666 local terms energy: -90.414836 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -126.209404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.209404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.209404 (E_RNA) where: Base-Base interactions energy: -55.353 where: short stacking energy: -46.073 Base-Backbone interact. energy: 1.712 local terms energy: -72.568216 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -1.998 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -395.357345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.357345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.357345 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -115.377 Base-Backbone interact. energy: -1.391 local terms energy: -135.922511 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -378.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.246836 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.824 local terms energy: -125.076101 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -366.566057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566057 (E_RNA) where: Base-Base interactions energy: -242.668 where: short stacking energy: -113.695 Base-Backbone interact. energy: 0.121 local terms energy: -124.019124 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -338.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.291693 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.425 local terms energy: -125.454157 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -322.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.150376 (E_RNA) where: Base-Base interactions energy: -195.280 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.005 local terms energy: -126.865019 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -34.802 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -274.711200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.711200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.711200 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -87.095 Base-Backbone interact. energy: 0.402 local terms energy: -99.641914 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.488 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -247.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.214655 (E_RNA) where: Base-Base interactions energy: -143.561 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.031 local terms energy: -103.622507 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -146.626560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.626560 (E_RNA) where: Base-Base interactions energy: -56.453 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.291 local terms energy: -89.883079 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -129.384393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.384393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.384393 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -31.833 Base-Backbone interact. energy: 0.162 local terms energy: -84.819096 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -127.691498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.691498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.691498 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -37.969 Base-Backbone interact. energy: 3.055 local terms energy: -70.165273 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -392.633399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.633399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.633399 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.689 local terms energy: -136.206408 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -375.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424780 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.181 local terms energy: -120.684008 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -341.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.015417 (E_RNA) where: Base-Base interactions energy: -214.385 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.034 local terms energy: -126.596705 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -36.976 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -365.536578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.536578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.536578 (E_RNA) where: Base-Base interactions energy: -248.603 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.955 local terms energy: -115.978776 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -317.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376581 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.733 local terms energy: -109.745649 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.353 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -293.262985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.262985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.262985 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -87.269 Base-Backbone interact. energy: 2.006 local terms energy: -95.412328 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -216.698469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.698469 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.281 local terms energy: -89.107363 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -12.797 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -152.839654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.839654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.839654 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -56.048 Base-Backbone interact. energy: -0.976 local terms energy: -88.471833 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -136.772717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772717 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.597 local terms energy: -83.342600 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -119.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.548254 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -38.178 Base-Backbone interact. energy: -0.606 local terms energy: -79.801095 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -387.381017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381017 (E_RNA) where: Base-Base interactions energy: -249.758 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.453 local terms energy: -137.170106 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -383.072893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.072893 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.400 local terms energy: -118.980620 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -30.471 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -335.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.604882 (E_RNA) where: Base-Base interactions energy: -207.912 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.011 local terms energy: -127.681670 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -36.328 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -321.981750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981750 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -101.308 Base-Backbone interact. energy: -0.588 local terms energy: -126.906349 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -334.489431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.489431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.489431 (E_RNA) where: Base-Base interactions energy: -211.176 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.965 local terms energy: -122.347676 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -303.898674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.898674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.898674 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -84.624 Base-Backbone interact. energy: 0.190 local terms energy: -106.455801 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -197.969740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.969740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.969740 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.265 local terms energy: -93.507624 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -140.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824998 (E_RNA) where: Base-Base interactions energy: -51.021 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.207 local terms energy: -89.596587 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.371 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -134.345172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.345172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.345172 (E_RNA) where: Base-Base interactions energy: -56.060 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.197 local terms energy: -78.087563 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -6.492 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -122.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.497666 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -53.253 Base-Backbone interact. energy: -0.189 local terms energy: -66.616014 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 2.648 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -395.875674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.875674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.875674 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.761 local terms energy: -125.148171 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.331 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.653742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.653742 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.033 local terms energy: -129.467516 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -322.351347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.351347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.351347 (E_RNA) where: Base-Base interactions energy: -193.275 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.162 local terms energy: -128.913958 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -325.841258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841258 (E_RNA) where: Base-Base interactions energy: -203.629 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.821 local terms energy: -121.390715 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -337.779541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.779541 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -93.223 Base-Backbone interact. energy: -1.185 local terms energy: -112.640489 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -325.847141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.847141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.847141 (E_RNA) where: Base-Base interactions energy: -209.782 where: short stacking energy: -97.245 Base-Backbone interact. energy: 0.882 local terms energy: -116.947460 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -154.915718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.915718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.915718 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -59.455 Base-Backbone interact. energy: 0.306 local terms energy: -82.377389 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -7.082 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -157.584584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.584584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.584584 (E_RNA) where: Base-Base interactions energy: -70.854 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.878 local terms energy: -85.852321 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -122.446000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446000 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.234 local terms energy: -78.160956 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -126.468413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468413 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -46.185 Base-Backbone interact. energy: -1.187 local terms energy: -76.922152 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -384.490169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.490169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490169 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -108.528 Base-Backbone interact. energy: -1.370 local terms energy: -125.072507 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -383.404290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.404290 (E_RNA) where: Base-Base interactions energy: -254.589 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.720 local terms energy: -128.095335 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.942 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -345.870686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.870686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.870686 (E_RNA) where: Base-Base interactions energy: -225.622 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.200 local terms energy: -120.048317 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -21.585 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -356.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.238386 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.380 local terms energy: -117.926335 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -29.921 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -305.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.214076 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.445 local terms energy: -107.921785 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.008 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -352.830780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.830780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.830780 (E_RNA) where: Base-Base interactions energy: -238.345 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.480 local terms energy: -114.005529 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -30.302 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -150.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.019734 (E_RNA) where: Base-Base interactions energy: -65.559 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.382 local terms energy: -84.078310 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -5.309 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -128.282401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.282401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.282401 (E_RNA) where: Base-Base interactions energy: -55.545 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.106 local terms energy: -72.630905 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -117.651710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.651710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.651710 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -33.610 Base-Backbone interact. energy: -1.039 local terms energy: -82.083635 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -124.085780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.085780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.085780 (E_RNA) where: Base-Base interactions energy: -55.366 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.265 local terms energy: -68.455308 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.285 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: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -378.819241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.819241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.819241 (E_RNA) where: Base-Base interactions energy: -248.779 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.888 local terms energy: -129.152230 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -369.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.890590 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.570 local terms energy: -119.194522 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -28.509 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -357.146850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146850 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -110.520 Base-Backbone interact. energy: -0.804 local terms energy: -122.566572 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -25.361 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -337.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443167 (E_RNA) where: Base-Base interactions energy: -213.178 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.964 local terms energy: -123.300816 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -31.226 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -348.614994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.614994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614994 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -105.370 Base-Backbone interact. energy: -0.657 local terms energy: -124.323334 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -29.948 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -324.929908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.929908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.929908 (E_RNA) where: Base-Base interactions energy: -201.586 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.262 local terms energy: -123.081619 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -139.381780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.381780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.381780 (E_RNA) where: Base-Base interactions energy: -67.565 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.206 local terms energy: -71.610412 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -11.926 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -141.965136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.965136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.965136 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -57.644 Base-Backbone interact. energy: -0.245 local terms energy: -80.303456 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -145.934711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.934711 (E_RNA) where: Base-Base interactions energy: -55.531 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.377 local terms energy: -90.026724 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -121.216771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.216771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.216771 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.185 local terms energy: -78.462967 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -390.650450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.650450 (E_RNA) where: Base-Base interactions energy: -256.292 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.979 local terms energy: -133.379484 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -371.139401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.139401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139401 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.691 local terms energy: -125.169046 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -374.469881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.469881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.469881 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.296 local terms energy: -127.262688 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -354.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999254 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -104.230 Base-Backbone interact. energy: -1.016 local terms energy: -122.764348 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -324.655186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.655186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.655186 (E_RNA) where: Base-Base interactions energy: -211.146 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.690 local terms energy: -112.818676 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -27.376 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -283.074998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.074998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.074998 (E_RNA) where: Base-Base interactions energy: -176.092 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.570 local terms energy: -106.412840 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -175.381422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.381422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.381422 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.747 local terms energy: -83.836678 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -140.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.083409 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.633 local terms energy: -90.253498 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -133.333252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.333252 (E_RNA) where: Base-Base interactions energy: -55.416 where: short stacking energy: -49.737 Base-Backbone interact. energy: -2.247 local terms energy: -75.670299 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -126.943090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.943090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.943090 (E_RNA) where: Base-Base interactions energy: -49.766 where: short stacking energy: -32.983 Base-Backbone interact. energy: 1.088 local terms energy: -78.264297 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: 0.607 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -391.389233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.389233 (E_RNA) where: Base-Base interactions energy: -258.903 where: short stacking energy: -112.524 Base-Backbone interact. energy: -1.166 local terms energy: -131.321011 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -391.139525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.139525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.139525 (E_RNA) where: Base-Base interactions energy: -256.543 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.041 local terms energy: -134.555343 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -349.876933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.876933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.876933 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.326 local terms energy: -119.697671 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -375.283059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.283059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.283059 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.410 local terms energy: -117.316792 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -305.447170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447170 (E_RNA) where: Base-Base interactions energy: -191.266 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.097 local terms energy: -114.084350 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -299.317212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.317212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.317212 (E_RNA) where: Base-Base interactions energy: -181.353 where: short stacking energy: -93.663 Base-Backbone interact. energy: -0.260 local terms energy: -117.704938 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -191.600253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600253 (E_RNA) where: Base-Base interactions energy: -103.178 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.881 local terms energy: -87.542044 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -137.733163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.733163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.733163 (E_RNA) where: Base-Base interactions energy: -52.944 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.588 local terms energy: -84.201160 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -128.429470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.429470 (E_RNA) where: Base-Base interactions energy: -39.740 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.219 local terms energy: -88.471272 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -113.386012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.386012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.386012 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.307 local terms energy: -73.234458 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -389.484635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.484635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.484635 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -119.446 Base-Backbone interact. energy: -2.290 local terms energy: -131.907887 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -36.361 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -377.771250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771250 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.359 local terms energy: -123.763426 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -35.012 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -360.237091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237091 (E_RNA) where: Base-Base interactions energy: -252.621 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.853 local terms energy: -106.763001 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.912 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -363.560829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.560829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.560829 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.435 local terms energy: -118.966818 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -308.877545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877545 (E_RNA) where: Base-Base interactions energy: -201.032 where: short stacking energy: -112.361 Base-Backbone interact. energy: 1.128 local terms energy: -108.973039 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -26.626 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -289.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.308234 (E_RNA) where: Base-Base interactions energy: -189.211 where: short stacking energy: -94.774 Base-Backbone interact. energy: 0.936 local terms energy: -101.032499 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -177.923677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.923677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.923677 (E_RNA) where: Base-Base interactions energy: -89.030 where: short stacking energy: -42.670 Base-Backbone interact. energy: -1.447 local terms energy: -87.446801 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.254 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -144.223582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.223582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.223582 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.224 local terms energy: -87.823279 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -137.389868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.389868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.389868 (E_RNA) where: Base-Base interactions energy: -47.700 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.561 local terms energy: -89.129428 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -119.673718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.673718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.673718 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.995 local terms energy: -75.270847 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: 1.519 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: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -394.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.004957 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.929 local terms energy: -141.246208 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -37.247 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -386.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155844 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -118.319 Base-Backbone interact. energy: -1.135 local terms energy: -126.421064 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -29.794 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -372.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.573360 (E_RNA) where: Base-Base interactions energy: -255.624 where: short stacking energy: -102.965 Base-Backbone interact. energy: 0.152 local terms energy: -117.101423 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -32.485 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -357.829530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.829530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829530 (E_RNA) where: Base-Base interactions energy: -235.369 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.357 local terms energy: -122.104223 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -27.574 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -317.329555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.329555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329555 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -105.927 Base-Backbone interact. energy: 1.244 local terms energy: -121.842904 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -268.974336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974336 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -95.284 Base-Backbone interact. energy: 0.210 local terms energy: -99.908756 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -23.353 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -173.573352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573352 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.186 local terms energy: -87.040308 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -8.087 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -149.864539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.864539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.864539 (E_RNA) where: Base-Base interactions energy: -61.068 where: short stacking energy: -48.544 Base-Backbone interact. energy: -1.237 local terms energy: -87.560061 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -142.787295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.787295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.787295 (E_RNA) where: Base-Base interactions energy: -59.568 where: short stacking energy: -33.231 Base-Backbone interact. energy: 0.289 local terms energy: -83.508942 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -123.717840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.717840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.717840 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.249 local terms energy: -88.502320 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -387.593300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.593300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.593300 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -116.038 Base-Backbone interact. energy: -1.144 local terms energy: -134.288530 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -390.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.825155 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.141 local terms energy: -133.239452 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -382.633322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633322 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -118.416 Base-Backbone interact. energy: 1.344 local terms energy: -119.141451 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.223 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -369.925061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.925061 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.811 local terms energy: -119.444179 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.271 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -326.471306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.471306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.471306 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.277 local terms energy: -126.323862 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.400 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -285.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372847 (E_RNA) where: Base-Base interactions energy: -176.465 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.102 local terms energy: -108.805808 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -200.718296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.718296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.718296 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.680 local terms energy: -93.943189 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -138.892062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.892062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.892062 (E_RNA) where: Base-Base interactions energy: -60.048 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.027 local terms energy: -78.816649 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -129.904348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904348 (E_RNA) where: Base-Base interactions energy: -56.386 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.217 local terms energy: -73.301388 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -133.087052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087052 (E_RNA) where: Base-Base interactions energy: -53.691 where: short stacking energy: -50.694 Base-Backbone interact. energy: 0.569 local terms energy: -79.965000 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.225 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -398.936906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.936906 (E_RNA) where: Base-Base interactions energy: -256.696 where: short stacking energy: -116.862 Base-Backbone interact. energy: -1.390 local terms energy: -140.851257 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -384.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.946665 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.025 local terms energy: -128.279290 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -374.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214692 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.245 local terms energy: -114.814112 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -366.962574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.962574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.962574 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -103.463 Base-Backbone interact. energy: -0.540 local terms energy: -123.798704 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -28.895 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -299.805045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.805045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.805045 (E_RNA) where: Base-Base interactions energy: -183.252 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.137 local terms energy: -116.416172 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -303.358195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.358195 (E_RNA) where: Base-Base interactions energy: -191.823 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.143 local terms energy: -111.392680 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -24.469 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -214.131725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.131725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.131725 (E_RNA) where: Base-Base interactions energy: -117.144 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.279 local terms energy: -96.708864 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -15.543 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -141.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.371892 (E_RNA) where: Base-Base interactions energy: -49.980 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.920 local terms energy: -90.472142 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -138.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.174172 (E_RNA) where: Base-Base interactions energy: -50.577 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.065 local terms energy: -87.532146 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -118.826836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.826836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.826836 (E_RNA) where: Base-Base interactions energy: -35.466 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.481 local terms energy: -82.880047 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.273 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -394.960068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.960068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960068 (E_RNA) where: Base-Base interactions energy: -249.987 where: short stacking energy: -118.536 Base-Backbone interact. energy: -0.137 local terms energy: -144.836159 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -383.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879037 (E_RNA) where: Base-Base interactions energy: -250.375 where: short stacking energy: -116.333 Base-Backbone interact. energy: 0.126 local terms energy: -133.630199 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -376.356928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.356928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.356928 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.651 local terms energy: -120.330571 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -357.867133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.867133 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.279 local terms energy: -126.812064 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.302 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -322.164744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.164744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.164744 (E_RNA) where: Base-Base interactions energy: -203.213 where: short stacking energy: -109.606 Base-Backbone interact. energy: 1.699 local terms energy: -120.651029 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -306.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772807 (E_RNA) where: Base-Base interactions energy: -188.020 where: short stacking energy: -102.830 Base-Backbone interact. energy: -1.203 local terms energy: -117.549532 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -141.045949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.045949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.045949 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.494 local terms energy: -67.009213 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -17.040 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -128.500108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.500108 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.398 local terms energy: -82.857083 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -130.851489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.851489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.851489 (E_RNA) where: Base-Base interactions energy: -45.992 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.246 local terms energy: -84.613235 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -132.206485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.206485 (E_RNA) where: Base-Base interactions energy: -55.873 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.148 local terms energy: -76.185269 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -399.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574060 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.410 local terms energy: -129.938736 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.145 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -385.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.588823 (E_RNA) where: Base-Base interactions energy: -252.889 where: short stacking energy: -116.135 Base-Backbone interact. energy: -1.386 local terms energy: -131.313091 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -393.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.385076 (E_RNA) where: Base-Base interactions energy: -272.833 where: short stacking energy: -119.396 Base-Backbone interact. energy: -1.155 local terms energy: -119.397483 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -379.559865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559865 (E_RNA) where: Base-Base interactions energy: -246.527 where: short stacking energy: -108.152 Base-Backbone interact. energy: -1.414 local terms energy: -131.619448 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -306.695215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.695215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.695215 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.264 local terms energy: -115.893121 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.866 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -299.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786051 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -93.524 Base-Backbone interact. energy: 1.057 local terms energy: -112.771028 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -12.368 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -156.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.017103 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.142 local terms energy: -96.234045 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -154.404231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.404231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.404231 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -39.469 Base-Backbone interact. energy: -1.848 local terms energy: -88.677862 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -134.978949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.978949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.978949 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -39.040 Base-Backbone interact. energy: 1.713 local terms energy: -71.328590 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -109.346415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.346415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.346415 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.143 local terms energy: -79.523873 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.118 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -397.670818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.670818 (E_RNA) where: Base-Base interactions energy: -269.116 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.525 local terms energy: -128.030149 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -389.051765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051765 (E_RNA) where: Base-Base interactions energy: -265.981 where: short stacking energy: -118.007 Base-Backbone interact. energy: -1.052 local terms energy: -122.018351 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -386.903633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.903633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.903633 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.008 local terms energy: -138.387572 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.117 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -367.245449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.245449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.245449 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -103.385 Base-Backbone interact. energy: 0.337 local terms energy: -115.604388 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -306.669708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.669708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.669708 (E_RNA) where: Base-Base interactions energy: -186.927 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.303 local terms energy: -119.439289 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -28.025 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -312.874717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.874717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.874717 (E_RNA) where: Base-Base interactions energy: -192.226 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.064 local terms energy: -120.584411 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -32.354 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -155.259740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.259740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.259740 (E_RNA) where: Base-Base interactions energy: -58.297 where: short stacking energy: -46.430 Base-Backbone interact. energy: -0.580 local terms energy: -96.382816 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -143.981517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.981517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.981517 (E_RNA) where: Base-Base interactions energy: -65.738 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.622 local terms energy: -77.621329 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -130.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.338352 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -44.376 Base-Backbone interact. energy: 0.150 local terms energy: -85.002462 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -115.692854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.692854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.692854 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -33.416 Base-Backbone interact. energy: 0.027 local terms energy: -81.149865 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -9.766 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -381.112908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.112908 (E_RNA) where: Base-Base interactions energy: -247.398 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.478 local terms energy: -133.236943 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -383.922597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922597 (E_RNA) where: Base-Base interactions energy: -252.572 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.364 local terms energy: -130.986607 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -31.877 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -373.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.319773 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -107.392 Base-Backbone interact. energy: -0.653 local terms energy: -122.791954 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -341.559843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.559843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.559843 (E_RNA) where: Base-Base interactions energy: -220.017 where: short stacking energy: -91.746 Base-Backbone interact. energy: 0.678 local terms energy: -122.221317 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -26.562 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -265.555349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.555349 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.050 local terms energy: -103.947409 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -310.606789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.606789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.606789 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.030 local terms energy: -109.965668 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -161.883010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.883010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.883010 (E_RNA) where: Base-Base interactions energy: -58.747 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.127 local terms energy: -103.008906 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -169.332268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.332268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.332268 (E_RNA) where: Base-Base interactions energy: -86.537 where: short stacking energy: -58.748 Base-Backbone interact. energy: 0.322 local terms energy: -83.117648 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -128.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.655317 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -52.969 Base-Backbone interact. energy: 0.895 local terms energy: -69.035930 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -111.959702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.959702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.959702 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -33.886 Base-Backbone interact. energy: -0.781 local terms energy: -71.510208 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -389.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.933062 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -132.125 Base-Backbone interact. energy: -1.186 local terms energy: -129.009166 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.034 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -398.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.333636 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.506 local terms energy: -136.890013 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -35.303 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -377.452401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.452401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452401 (E_RNA) where: Base-Base interactions energy: -248.386 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.169 local terms energy: -128.897204 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -30.438 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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -349.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469095 (E_RNA) where: Base-Base interactions energy: -224.871 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.163 local terms energy: -124.435661 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -278.798927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.798927 (E_RNA) where: Base-Base interactions energy: -168.076 where: short stacking energy: -92.197 Base-Backbone interact. energy: -1.292 local terms energy: -109.430985 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -294.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.984992 (E_RNA) where: Base-Base interactions energy: -186.285 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.059 local terms energy: -108.641193 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -28.570 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -162.359311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.359311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.359311 (E_RNA) where: Base-Base interactions energy: -77.504 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.822 local terms energy: -84.033840 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -142.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.386865 (E_RNA) where: Base-Base interactions energy: -77.086 where: short stacking energy: -50.952 Base-Backbone interact. energy: 3.974 local terms energy: -69.274836 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -134.212982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.212982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.212982 (E_RNA) where: Base-Base interactions energy: -57.677 where: short stacking energy: -52.225 Base-Backbone interact. energy: -0.833 local terms energy: -75.703024 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -139.885021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.885021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885021 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -47.391 Base-Backbone interact. energy: 0.418 local terms energy: -73.006707 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -402.092030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.092030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.092030 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.894 local terms energy: -129.919442 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -32.987 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: 324 Temperature: 0.950000 Total energy: -373.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.900403 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.375 local terms energy: -123.586435 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -361.370889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.370889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370889 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.072 local terms energy: -127.090921 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.943 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -369.688229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688229 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.110 local terms energy: -119.937758 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -35.415 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -314.578690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.578690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578690 (E_RNA) where: Base-Base interactions energy: -189.268 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.251 local terms energy: -125.059161 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -300.757634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757634 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -102.831 Base-Backbone interact. energy: 0.781 local terms energy: -109.960346 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -153.171671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.171671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.171671 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.255 local terms energy: -93.953496 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -163.336345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.336345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.336345 (E_RNA) where: Base-Base interactions energy: -76.879 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.265 local terms energy: -86.191631 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -135.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.031422 (E_RNA) where: Base-Base interactions energy: -61.468 where: short stacking energy: -54.417 Base-Backbone interact. energy: 2.320 local terms energy: -75.884049 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -126.014005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.014005 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -39.236 Base-Backbone interact. energy: -0.181 local terms energy: -82.580618 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -399.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.552990 (E_RNA) where: Base-Base interactions energy: -267.970 where: short stacking energy: -123.362 Base-Backbone interact. energy: 0.300 local terms energy: -131.883222 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -376.138275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.138275 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.600 local terms energy: -124.861126 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.000 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -363.853753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.853753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.853753 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -107.563 Base-Backbone interact. energy: 0.298 local terms energy: -114.356947 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -31.828 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -352.572835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.572835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.572835 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -102.044 Base-Backbone interact. energy: -1.404 local terms energy: -116.418838 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -24.099 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -298.398139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.398139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398139 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -103.847 Base-Backbone interact. energy: -1.397 local terms energy: -114.708867 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -27.941 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -290.160152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.160152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.160152 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.152 local terms energy: -118.152917 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -150.227928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.227928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.227928 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -63.998 Base-Backbone interact. energy: 0.240 local terms energy: -86.469331 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -190.553945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.553945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.553945 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.102 local terms energy: -89.203104 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -127.473495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.473495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.473495 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.667 local terms energy: -74.374561 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: 8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -128.106514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.106514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.106514 (E_RNA) where: Base-Base interactions energy: -37.081 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.390 local terms energy: -90.635075 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -381.888000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.888000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888000 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -99.402 Base-Backbone interact. energy: -2.767 local terms energy: -114.298723 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -23.862 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -377.584172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.584172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.584172 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.378 local terms energy: -125.301400 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.754 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -370.296394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296394 (E_RNA) where: Base-Base interactions energy: -237.803 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.022 local terms energy: -132.470995 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -362.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.942529 (E_RNA) where: Base-Base interactions energy: -239.606 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.500 local terms energy: -122.836509 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -334.899560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899560 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.521 local terms energy: -110.015745 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -301.537095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.537095 (E_RNA) where: Base-Base interactions energy: -188.564 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.168 local terms energy: -112.804411 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.778 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -202.126407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.126407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.126407 (E_RNA) where: Base-Base interactions energy: -116.454 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.325 local terms energy: -85.346788 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -143.471800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.471800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.471800 (E_RNA) where: Base-Base interactions energy: -62.564 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.193 local terms energy: -80.715206 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -126.441671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.441671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.441671 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.580 local terms energy: -77.401477 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -118.453377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453377 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.598 local terms energy: -66.102829 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -402.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.721277 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.731 local terms energy: -130.418028 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -385.443079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.443079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.443079 (E_RNA) where: Base-Base interactions energy: -260.308 where: short stacking energy: -120.043 Base-Backbone interact. energy: -1.205 local terms energy: -123.929961 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.880 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -363.242164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.242164 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -118.422 Base-Backbone interact. energy: 1.292 local terms energy: -126.302100 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -362.599626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599626 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.442 local terms energy: -122.180748 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -323.579311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.579311 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -97.815 Base-Backbone interact. energy: 0.149 local terms energy: -112.544970 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -294.365562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.365562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.365562 (E_RNA) where: Base-Base interactions energy: -190.138 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.192 local terms energy: -104.036179 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -184.153220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.153220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.153220 (E_RNA) where: Base-Base interactions energy: -96.172 where: short stacking energy: -53.072 Base-Backbone interact. energy: -0.543 local terms energy: -87.437716 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -138.245251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.245251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.245251 (E_RNA) where: Base-Base interactions energy: -62.521 where: short stacking energy: -50.678 Base-Backbone interact. energy: -0.554 local terms energy: -75.169521 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -134.895769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.895769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.895769 (E_RNA) where: Base-Base interactions energy: -52.055 where: short stacking energy: -46.734 Base-Backbone interact. energy: -1.423 local terms energy: -81.417425 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -112.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.682207 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -40.386 Base-Backbone interact. energy: 1.300 local terms energy: -71.536565 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -389.794689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.794689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.794689 (E_RNA) where: Base-Base interactions energy: -262.131 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.472 local terms energy: -127.191768 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -384.723447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723447 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.208 local terms energy: -115.525768 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -364.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.097601 (E_RNA) where: Base-Base interactions energy: -240.446 where: short stacking energy: -114.925 Base-Backbone interact. energy: -1.928 local terms energy: -121.723871 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -357.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.234123 (E_RNA) where: Base-Base interactions energy: -238.379 where: short stacking energy: -104.893 Base-Backbone interact. energy: 0.005 local terms energy: -118.860009 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -21.277 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -308.749012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.749012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.749012 (E_RNA) where: Base-Base interactions energy: -192.673 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.158 local terms energy: -115.918652 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -286.216067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.216067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.216067 (E_RNA) where: Base-Base interactions energy: -172.993 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.048 local terms energy: -113.175182 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -204.208017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.208017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.208017 (E_RNA) where: Base-Base interactions energy: -113.048 where: short stacking energy: -60.573 Base-Backbone interact. energy: 2.677 local terms energy: -93.836728 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -18.601 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -139.667336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.667336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.667336 (E_RNA) where: Base-Base interactions energy: -60.938 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.395 local terms energy: -78.334373 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -130.302231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302231 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -36.197 Base-Backbone interact. energy: -0.397 local terms energy: -74.459966 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -116.645677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645677 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.189 local terms energy: -70.691458 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -3.684 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -390.204210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.204210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.204210 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.629 local terms energy: -131.227841 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -379.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.061249 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -125.971 Base-Backbone interact. energy: 2.180 local terms energy: -123.440406 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -371.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.950773 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -117.791 Base-Backbone interact. energy: 0.370 local terms energy: -121.689503 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -345.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.783463 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.972 local terms energy: -114.228226 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -27.131 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -315.598027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598027 (E_RNA) where: Base-Base interactions energy: -190.754 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.434 local terms energy: -124.410298 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -31.112 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -296.518242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.518242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518242 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.078 local terms energy: -118.926603 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.057 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -193.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.078661 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.014 local terms energy: -95.303873 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -152.754948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754948 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -41.979 Base-Backbone interact. energy: -0.043 local terms energy: -93.604998 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -121.478621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.478621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.478621 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.206 local terms energy: -77.865832 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -121.002945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002945 (E_RNA) where: Base-Base interactions energy: -51.416 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.031 local terms energy: -69.555193 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 1.778 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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -384.839465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.839465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.839465 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.667 local terms energy: -124.234685 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -378.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.888065 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -118.613 Base-Backbone interact. energy: 0.206 local terms energy: -130.644895 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -34.136 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -366.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525632 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.162 local terms energy: -131.471941 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -343.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.208440 (E_RNA) where: Base-Base interactions energy: -231.147 where: short stacking energy: -91.876 Base-Backbone interact. energy: -1.252 local terms energy: -110.809005 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -27.172 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -324.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.587801 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.025 local terms energy: -116.065633 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.121 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -282.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.871676 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.463 local terms energy: -101.531452 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -147.801407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.801407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.801407 (E_RNA) where: Base-Base interactions energy: -61.757 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.837 local terms energy: -85.207091 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -16.662 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -124.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037830 (E_RNA) where: Base-Base interactions energy: -51.391 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.673 local terms energy: -71.973907 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -114.449267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.449267 (E_RNA) where: Base-Base interactions energy: -46.430 where: short stacking energy: -41.304 Base-Backbone interact. energy: -2.291 local terms energy: -65.727738 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -111.687642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.687642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.687642 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -24.171 Base-Backbone interact. energy: -0.568 local terms energy: -71.950309 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 1.604 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -394.902566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.902566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.902566 (E_RNA) where: Base-Base interactions energy: -271.031 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.538 local terms energy: -123.333145 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -30.887 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: 331 Temperature: 0.950000 Total energy: -384.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.175967 (E_RNA) where: Base-Base interactions energy: -259.591 where: short stacking energy: -122.614 Base-Backbone interact. energy: 0.579 local terms energy: -125.163769 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -356.313089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313089 (E_RNA) where: Base-Base interactions energy: -241.703 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.673 local terms energy: -113.936734 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -364.494010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.494010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494010 (E_RNA) where: Base-Base interactions energy: -240.214 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.136 local terms energy: -124.143760 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -311.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902636 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -94.403 Base-Backbone interact. energy: -2.794 local terms energy: -118.601146 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -23.039 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -287.990454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.990454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.990454 (E_RNA) where: Base-Base interactions energy: -176.839 where: short stacking energy: -88.964 Base-Backbone interact. energy: 0.059 local terms energy: -111.210616 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -29.458 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -149.123053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.123053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.123053 (E_RNA) where: Base-Base interactions energy: -73.260 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.167 local terms energy: -75.695143 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -7.251 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -158.639866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.639866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.639866 (E_RNA) where: Base-Base interactions energy: -77.556 where: short stacking energy: -49.588 Base-Backbone interact. energy: 0.385 local terms energy: -81.469356 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -127.001024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.001024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.001024 (E_RNA) where: Base-Base interactions energy: -43.163 where: short stacking energy: -31.669 Base-Backbone interact. energy: 1.187 local terms energy: -85.025600 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -2.846 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -134.501032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.501032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.501032 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -50.799 Base-Backbone interact. energy: 0.203 local terms energy: -81.883670 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -9.219 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -396.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.759124 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -109.281 Base-Backbone interact. energy: -1.462 local terms energy: -130.775876 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -21.283 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -389.806511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.806511 (E_RNA) where: Base-Base interactions energy: -266.350 where: short stacking energy: -117.106 Base-Backbone interact. energy: -1.329 local terms energy: -122.127490 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -370.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228871 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.009 local terms energy: -123.177553 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -355.362797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362797 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -108.567 Base-Backbone interact. energy: -2.589 local terms energy: -116.008052 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -33.114 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -299.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.179934 (E_RNA) where: Base-Base interactions energy: -181.332 where: short stacking energy: -96.278 Base-Backbone interact. energy: -1.179 local terms energy: -116.668773 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -287.138287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.138287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138287 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.640 local terms energy: -119.182833 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -153.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.606185 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.269 local terms energy: -94.972161 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -136.959746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.959746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.959746 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.196 local terms energy: -84.775900 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -118.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.248609 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -39.725 Base-Backbone interact. energy: 0.181 local terms energy: -79.635300 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -144.729156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.729156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.729156 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -57.976 Base-Backbone interact. energy: 1.509 local terms energy: -88.262383 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.485218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.485218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485218 (E_RNA) where: Base-Base interactions energy: -264.470 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.139 local terms energy: -126.876117 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -14.599 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -388.127889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.127889 (E_RNA) where: Base-Base interactions energy: -251.895 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.639 local terms energy: -135.593928 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -367.994112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.994112 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.347 local terms energy: -127.335815 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -31.128 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -349.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.119781 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -103.317 Base-Backbone interact. energy: -1.032 local terms energy: -111.987222 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -300.551830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.551830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.551830 (E_RNA) where: Base-Base interactions energy: -193.008 where: short stacking energy: -103.436 Base-Backbone interact. energy: -1.280 local terms energy: -106.263847 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -249.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983540 (E_RNA) where: Base-Base interactions energy: -141.051 where: short stacking energy: -67.009 Base-Backbone interact. energy: -0.045 local terms energy: -108.887716 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -13.232 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -139.974100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.974100 (E_RNA) where: Base-Base interactions energy: -56.858 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.108 local terms energy: -83.007883 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -8.821 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: 333 Temperature: 1.250000 Total energy: -155.887072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.887072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.887072 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -42.568 Base-Backbone interact. energy: 0.483 local terms energy: -91.544074 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -137.035604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035604 (E_RNA) where: Base-Base interactions energy: -51.351 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.345 local terms energy: -85.340152 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -126.445866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.445866 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.202 local terms energy: -78.620264 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -389.037600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037600 (E_RNA) where: Base-Base interactions energy: -252.145 where: short stacking energy: -122.886 Base-Backbone interact. energy: -1.550 local terms energy: -135.342559 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.203 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -395.223011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.223011 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -128.170 Base-Backbone interact. energy: 2.373 local terms energy: -139.204468 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -37.399 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -350.991465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.991465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.991465 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.277 local terms energy: -116.996416 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -353.865081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.865081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.865081 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.751 local terms energy: -125.549945 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -310.838102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.838102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.838102 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.219 local terms energy: -118.509883 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -30.258 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -291.323894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.323894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323894 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -109.854 Base-Backbone interact. energy: 0.148 local terms energy: -105.826649 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -127.828338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.828338 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.500 local terms energy: -85.834383 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -152.926570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926570 (E_RNA) where: Base-Base interactions energy: -74.853 where: short stacking energy: -61.209 Base-Backbone interact. energy: -1.526 local terms energy: -76.547506 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -132.639979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.639979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.639979 (E_RNA) where: Base-Base interactions energy: -50.806 where: short stacking energy: -50.129 Base-Backbone interact. energy: 0.460 local terms energy: -82.293904 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -17.536 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -109.436753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436753 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -28.993 Base-Backbone interact. energy: 0.720 local terms energy: -69.977920 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: 5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -388.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916207 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -119.251 Base-Backbone interact. energy: -1.528 local terms energy: -133.618324 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -372.337603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.337603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337603 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.220 local terms energy: -126.058531 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -30.031 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -348.576405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.576405 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.371 local terms energy: -113.620072 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -30.879 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -354.930292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930292 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -111.098 Base-Backbone interact. energy: -1.531 local terms energy: -103.596705 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -310.115458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.115458 (E_RNA) where: Base-Base interactions energy: -198.982 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.876 local terms energy: -110.257745 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.479 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -269.494926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.494926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.494926 (E_RNA) where: Base-Base interactions energy: -169.001 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.256 local terms energy: -100.237537 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -154.779826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.779826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.779826 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.229 local terms energy: -86.784352 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -150.124368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.124368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.124368 (E_RNA) where: Base-Base interactions energy: -56.932 where: short stacking energy: -50.593 Base-Backbone interact. energy: -2.183 local terms energy: -91.009006 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -142.867565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.867565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.867565 (E_RNA) where: Base-Base interactions energy: -77.790 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.180 local terms energy: -64.897479 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.331775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.331775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.331775 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.462 local terms energy: -72.107111 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -5.229 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -391.469723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.469723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.469723 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -116.049 Base-Backbone interact. energy: -1.240 local terms energy: -124.849388 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -35.749 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -379.813503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.813503 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -119.460 Base-Backbone interact. energy: -2.518 local terms energy: -128.601318 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -34.148 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -376.095310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095310 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -120.708 Base-Backbone interact. energy: -0.392 local terms energy: -124.822936 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -351.554734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.554734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.554734 (E_RNA) where: Base-Base interactions energy: -221.920 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.141 local terms energy: -129.493810 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -305.103411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.103411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.103411 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.450 local terms energy: -111.218037 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -28.650 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -288.337100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.337100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337100 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -94.509 Base-Backbone interact. energy: -0.196 local terms energy: -110.001784 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -135.991777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.991777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.991777 (E_RNA) where: Base-Base interactions energy: -54.062 where: short stacking energy: -46.422 Base-Backbone interact. energy: -1.189 local terms energy: -80.740728 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: 0.097 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -139.973731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.973731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.973731 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.343 local terms energy: -74.877823 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -126.112833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.112833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.112833 (E_RNA) where: Base-Base interactions energy: -57.879 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.155 local terms energy: -68.078241 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -123.740057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.740057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.740057 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.882 local terms energy: -67.265476 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -392.111983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.111983 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.283 local terms energy: -137.796361 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -387.013838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.013838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013838 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.315 local terms energy: -127.857172 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -360.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.996629 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -106.476 Base-Backbone interact. energy: -1.585 local terms energy: -126.474823 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.906 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -368.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.592351 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -122.387 Base-Backbone interact. energy: -1.318 local terms energy: -124.850994 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -323.851977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851977 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -95.876 Base-Backbone interact. energy: 1.251 local terms energy: -119.266356 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -299.241458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.241458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241458 (E_RNA) where: Base-Base interactions energy: -189.007 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.015 local terms energy: -110.219443 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -25.679 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -179.807188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.807188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.807188 (E_RNA) where: Base-Base interactions energy: -98.786 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.382 local terms energy: -80.638424 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -6.063 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -142.842578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.842578 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -51.478 Base-Backbone interact. energy: 2.353 local terms energy: -91.456612 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.025 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -122.135272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.135272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.135272 (E_RNA) where: Base-Base interactions energy: -39.528 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.682 local terms energy: -81.925102 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -131.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386997 (E_RNA) where: Base-Base interactions energy: -51.901 where: short stacking energy: -46.984 Base-Backbone interact. energy: -1.282 local terms energy: -78.203806 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -387.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.565793 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.636 local terms energy: -132.095210 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.546 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -394.296091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.296091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.296091 (E_RNA) where: Base-Base interactions energy: -269.813 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.334 local terms energy: -124.148513 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.279 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -365.405663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.405663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.405663 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.243 local terms energy: -130.589055 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -350.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.022670 (E_RNA) where: Base-Base interactions energy: -227.152 where: short stacking energy: -112.895 Base-Backbone interact. energy: -1.666 local terms energy: -121.205143 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -32.531 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -306.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.246252 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -103.941 Base-Backbone interact. energy: 0.077 local terms energy: -110.705210 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -288.746128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.746128 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.620 local terms energy: -107.904494 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -243.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.763000 (E_RNA) where: Base-Base interactions energy: -143.356 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.412 local terms energy: -99.994376 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -138.805833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.805833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.805833 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.131 local terms energy: -92.612418 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -140.049910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049910 (E_RNA) where: Base-Base interactions energy: -59.566 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.167 local terms energy: -80.317105 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -124.002917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.002917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.002917 (E_RNA) where: Base-Base interactions energy: -41.237 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.601 local terms energy: -82.164320 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -20.749 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -395.683448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683448 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -117.261 Base-Backbone interact. energy: -3.317 local terms energy: -130.297487 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.878 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -384.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702008 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.182 local terms energy: -133.584490 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -363.653744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.653744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.653744 (E_RNA) where: Base-Base interactions energy: -239.269 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.519 local terms energy: -123.865558 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -31.359 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -359.862492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.862492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.862492 (E_RNA) where: Base-Base interactions energy: -238.617 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.846 local terms energy: -120.398700 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -307.660086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.660086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.660086 (E_RNA) where: Base-Base interactions energy: -189.117 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.509 local terms energy: -118.034257 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.045 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -287.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.913966 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -90.363 Base-Backbone interact. energy: -1.264 local terms energy: -108.929349 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -25.486 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: 339 Temperature: 1.200000 Total energy: -253.749001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.749001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.749001 (E_RNA) where: Base-Base interactions energy: -160.732 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.419 local terms energy: -92.598533 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.007 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -128.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.933779 (E_RNA) where: Base-Base interactions energy: -64.575 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.478 local terms energy: -63.880744 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -124.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.946820 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -50.600 Base-Backbone interact. energy: 0.551 local terms energy: -74.897980 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -1.234 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -121.371255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.371255 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.628 local terms energy: -78.557275 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -385.073137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.073137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073137 (E_RNA) where: Base-Base interactions energy: -259.587 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.791 local terms energy: -124.695287 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -387.555153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555153 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.448 local terms energy: -131.229642 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -35.978 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -374.739511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.739511 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -104.753 Base-Backbone interact. energy: -1.153 local terms energy: -134.044532 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -31.051 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -371.793276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.793276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793276 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.738 local terms energy: -129.410446 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -21.253 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -299.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.748167 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.432 local terms energy: -116.160387 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -284.780311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.780311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780311 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.386 local terms energy: -101.115625 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -253.034114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.034114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.034114 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.900 local terms energy: -101.215658 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -20.244 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -131.580350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.580350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.580350 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -48.801 Base-Backbone interact. energy: -0.513 local terms energy: -71.159673 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: 3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -129.040271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.040271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.040271 (E_RNA) where: Base-Base interactions energy: -53.090 where: short stacking energy: -53.090 Base-Backbone interact. energy: 2.243 local terms energy: -78.192879 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -126.491562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.491562 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -32.222 Base-Backbone interact. energy: 0.311 local terms energy: -75.268608 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.089109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.089109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.089109 (E_RNA) where: Base-Base interactions energy: -273.705 where: short stacking energy: -127.167 Base-Backbone interact. energy: -0.879 local terms energy: -115.504975 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -380.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.657476 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.383 local terms energy: -127.555862 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -373.030707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030707 (E_RNA) where: Base-Base interactions energy: -243.233 where: short stacking energy: -106.820 Base-Backbone interact. energy: -1.743 local terms energy: -128.055150 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -30.838 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -364.393024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.393024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.393024 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -103.512 Base-Backbone interact. energy: 1.504 local terms energy: -129.941425 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -310.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.643824 (E_RNA) where: Base-Base interactions energy: -202.885 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.130 local terms energy: -107.628967 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -283.924557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.924557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924557 (E_RNA) where: Base-Base interactions energy: -183.534 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.740 local terms energy: -99.650864 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -24.417 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: 341 Temperature: 1.200000 Total energy: -262.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938799 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -62.363 Base-Backbone interact. energy: 0.608 local terms energy: -88.998066 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -141.093089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.093089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.093089 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.703 local terms energy: -89.974098 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -144.559619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.559619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.559619 (E_RNA) where: Base-Base interactions energy: -67.100 where: short stacking energy: -47.710 Base-Backbone interact. energy: 0.950 local terms energy: -78.409797 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -128.030934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.030934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.030934 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -28.786 Base-Backbone interact. energy: 0.314 local terms energy: -87.251581 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.880 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -387.469149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.469149 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.934 local terms energy: -132.987304 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.074 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -383.624714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.624714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.624714 (E_RNA) where: Base-Base interactions energy: -259.096 where: short stacking energy: -116.727 Base-Backbone interact. energy: -1.029 local terms energy: -123.500469 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.573 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -369.108095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.108095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.108095 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.448 local terms energy: -123.398092 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -355.227653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.227653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.227653 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -102.086 Base-Backbone interact. energy: 0.077 local terms energy: -118.550840 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -269.697091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.697091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.697091 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.505 local terms energy: -113.909312 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -304.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.515973 (E_RNA) where: Base-Base interactions energy: -190.458 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.264 local terms energy: -113.793766 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.316 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: 342 Temperature: 1.200000 Total energy: -262.225510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225510 (E_RNA) where: Base-Base interactions energy: -161.031 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.301 local terms energy: -100.893960 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -19.577 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -155.045716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.045716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.045716 (E_RNA) where: Base-Base interactions energy: -59.542 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.631 local terms energy: -94.872120 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -136.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.986179 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.353 local terms energy: -82.703446 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -125.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.898568 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.206 local terms energy: -76.761478 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -393.515930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.515930 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.262 local terms energy: -132.799815 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -369.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073371 (E_RNA) where: Base-Base interactions energy: -238.532 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.179 local terms energy: -130.362883 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.433 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -365.415521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.415521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415521 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.764 local terms energy: -128.983107 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -353.763325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763325 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.094 local terms energy: -119.807978 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -30.646 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -257.116742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.116742 (E_RNA) where: Base-Base interactions energy: -154.361 where: short stacking energy: -77.541 Base-Backbone interact. energy: 0.336 local terms energy: -103.091103 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -276.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.375031 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.649 local terms energy: -103.413844 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -19.447 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -285.517520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.517520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517520 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.483 local terms energy: -108.640734 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -133.865788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.865788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.865788 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.493 local terms energy: -89.701588 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -132.510442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.510442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.510442 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.283 local terms energy: -80.908869 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -6.409 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: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -123.933500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.933500 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.306 local terms energy: -88.247874 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -393.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.060488 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.547 local terms energy: -138.548888 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -385.582612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.582612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582612 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -116.727 Base-Backbone interact. energy: -1.231 local terms energy: -132.836731 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -365.654943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654943 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.017 local terms energy: -124.749640 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -364.013983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013983 (E_RNA) where: Base-Base interactions energy: -234.867 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.222 local terms energy: -128.925901 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -28.375 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -276.902730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902730 (E_RNA) where: Base-Base interactions energy: -167.056 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.898 local terms energy: -108.949652 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -266.353270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353270 (E_RNA) where: Base-Base interactions energy: -161.314 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.703 local terms energy: -104.336499 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -19.922 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -283.367622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367622 (E_RNA) where: Base-Base interactions energy: -179.056 where: short stacking energy: -87.472 Base-Backbone interact. energy: -1.116 local terms energy: -103.196167 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -137.748845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.748845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.748845 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.263 local terms energy: -88.212586 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -120.480922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.480922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.480922 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.378 local terms energy: -50.645712 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -118.290437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.290437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.290437 (E_RNA) where: Base-Base interactions energy: -43.662 where: short stacking energy: -36.906 Base-Backbone interact. energy: 1.502 local terms energy: -76.130558 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -3.707 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -390.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.192954 (E_RNA) where: Base-Base interactions energy: -249.522 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.637 local terms energy: -140.034382 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -399.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.448260 (E_RNA) where: Base-Base interactions energy: -266.087 where: short stacking energy: -121.480 Base-Backbone interact. energy: -2.942 local terms energy: -130.419050 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -34.045 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -367.601057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.601057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.601057 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -113.327 Base-Backbone interact. energy: -1.470 local terms energy: -115.526824 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.099 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -366.945918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945918 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.603 local terms energy: -131.655512 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -257.288095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.288095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.288095 (E_RNA) where: Base-Base interactions energy: -157.456 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.522 local terms energy: -99.310110 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -17.156 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -278.644089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.644089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.644089 (E_RNA) where: Base-Base interactions energy: -176.001 where: short stacking energy: -94.459 Base-Backbone interact. energy: -0.974 local terms energy: -101.669187 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.522 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -264.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.591284 (E_RNA) where: Base-Base interactions energy: -163.905 where: short stacking energy: -90.680 Base-Backbone interact. energy: -1.032 local terms energy: -99.653716 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -19.824 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -147.661482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.661482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.661482 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -61.882 Base-Backbone interact. energy: 2.467 local terms energy: -78.322324 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -131.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.222729 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -42.175 Base-Backbone interact. energy: 0.601 local terms energy: -84.200580 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -127.468113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.468113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.468113 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.300 local terms energy: -81.112333 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -390.929169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.929169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.929169 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.337 local terms energy: -129.893714 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -381.348872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.348872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.348872 (E_RNA) where: Base-Base interactions energy: -257.094 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.207 local terms energy: -124.048478 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -390.784650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784650 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.499 local terms energy: -131.790664 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -357.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.714323 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.364 local terms energy: -120.112473 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -306.902198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.902198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.902198 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -97.286 Base-Backbone interact. energy: -1.270 local terms energy: -112.336603 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.894 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -282.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300396 (E_RNA) where: Base-Base interactions energy: -185.573 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.355 local terms energy: -96.371676 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -276.725897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.725897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.725897 (E_RNA) where: Base-Base interactions energy: -181.399 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.019 local terms energy: -95.307534 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -21.451 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -147.499813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.499813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.499813 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -47.233 Base-Backbone interact. energy: 0.668 local terms energy: -94.215159 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -127.921288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.921288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921288 (E_RNA) where: Base-Base interactions energy: -46.571 where: short stacking energy: -39.902 Base-Backbone interact. energy: -0.668 local terms energy: -80.682265 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -16.256 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -128.195505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.195505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.195505 (E_RNA) where: Base-Base interactions energy: -56.681 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.872 local terms energy: -70.642281 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -399.361413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361413 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -115.724 Base-Backbone interact. energy: -1.805 local terms energy: -133.660487 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -31.832 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -391.523443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.523443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523443 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.753 local terms energy: -125.617925 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -14.050 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -383.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463006 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.172 local terms energy: -136.412262 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -371.759217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.759217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759217 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.049 local terms energy: -127.282083 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -35.703 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -322.118981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.118981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.118981 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.412 local terms energy: -119.008729 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -36.036 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -300.065445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.065445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.065445 (E_RNA) where: Base-Base interactions energy: -188.028 where: short stacking energy: -97.315 Base-Backbone interact. energy: -0.151 local terms energy: -111.886652 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -276.440756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.440756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.440756 (E_RNA) where: Base-Base interactions energy: -161.960 where: short stacking energy: -83.473 Base-Backbone interact. energy: -1.054 local terms energy: -113.426844 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -21.852 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -130.871580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.871580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.871580 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -33.654 Base-Backbone interact. energy: 0.322 local terms energy: -69.074088 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -137.010504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.010504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.010504 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -39.905 Base-Backbone interact. energy: 0.243 local terms energy: -74.026685 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -127.753664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.753664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.753664 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -47.762 Base-Backbone interact. energy: 0.085 local terms energy: -77.322661 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -402.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.930961 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -117.280 Base-Backbone interact. energy: -1.045 local terms energy: -134.217859 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -395.510450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.510450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.510450 (E_RNA) where: Base-Base interactions energy: -258.352 where: short stacking energy: -130.213 Base-Backbone interact. energy: 0.005 local terms energy: -137.162976 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -37.425 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -337.440645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.440645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.440645 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.093 local terms energy: -122.307691 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -31.073 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -361.419408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.419408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.419408 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.115 local terms energy: -125.524456 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -309.528682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.528682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.528682 (E_RNA) where: Base-Base interactions energy: -194.298 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.231 local terms energy: -114.999719 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -27.123 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -300.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.184106 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.154 local terms energy: -113.534361 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -280.128816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.128816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.128816 (E_RNA) where: Base-Base interactions energy: -160.339 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.193 local terms energy: -119.596653 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -25.172 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -137.583087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.583087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.583087 (E_RNA) where: Base-Base interactions energy: -49.012 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.492 local terms energy: -88.079299 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -131.871246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.871246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.871246 (E_RNA) where: Base-Base interactions energy: -40.918 where: short stacking energy: -37.961 Base-Backbone interact. energy: 0.282 local terms energy: -91.234407 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -120.742808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.742808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.742808 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -33.181 Base-Backbone interact. energy: 0.517 local terms energy: -79.932349 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -394.556792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.556792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.556792 (E_RNA) where: Base-Base interactions energy: -266.636 where: short stacking energy: -111.857 Base-Backbone interact. energy: 0.956 local terms energy: -128.876141 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -390.372335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372335 (E_RNA) where: Base-Base interactions energy: -268.346 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.894 local terms energy: -121.132337 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -31.834 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -328.953785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.953785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953785 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -89.997 Base-Backbone interact. energy: -1.261 local terms energy: -123.739415 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -368.057238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.057238 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -112.475 Base-Backbone interact. energy: 0.293 local terms energy: -123.733036 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -32.221 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -319.883811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.883811 (E_RNA) where: Base-Base interactions energy: -202.987 where: short stacking energy: -112.158 Base-Backbone interact. energy: -2.371 local terms energy: -114.525392 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -26.821 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -298.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.126445 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.535 local terms energy: -113.307357 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -274.373651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.373651 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.087 local terms energy: -104.956535 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -25.160 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -158.817362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.817362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.817362 (E_RNA) where: Base-Base interactions energy: -79.407 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.218 local terms energy: -79.192382 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -126.471919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.471919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.471919 (E_RNA) where: Base-Base interactions energy: -36.032 where: short stacking energy: -36.032 Base-Backbone interact. energy: 0.060 local terms energy: -90.499738 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -116.359645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.359645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.359645 (E_RNA) where: Base-Base interactions energy: -44.353 where: short stacking energy: -43.694 Base-Backbone interact. energy: -0.438 local terms energy: -71.568914 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: 2.056 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -407.986365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.986365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.986365 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -123.486 Base-Backbone interact. energy: -1.094 local terms energy: -131.741801 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.613 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -381.964244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.964244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.964244 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.694 local terms energy: -122.611102 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -377.220357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220357 (E_RNA) where: Base-Base interactions energy: -257.895 where: short stacking energy: -120.574 Base-Backbone interact. energy: -1.073 local terms energy: -118.251993 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -335.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.127859 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.126 local terms energy: -112.774362 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -308.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.131433 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.082 local terms energy: -115.594377 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -327.311069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.311069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.311069 (E_RNA) where: Base-Base interactions energy: -200.827 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.386 local terms energy: -126.098186 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -30.816 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -269.351872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.351872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.351872 (E_RNA) where: Base-Base interactions energy: -172.437 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.166 local terms energy: -96.748096 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -21.463 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -176.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.704541 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -54.742 Base-Backbone interact. energy: -1.013 local terms energy: -79.572311 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -137.099585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.099585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.099585 (E_RNA) where: Base-Base interactions energy: -51.007 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.335 local terms energy: -85.757552 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -108.623959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.623959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.623959 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -34.465 Base-Backbone interact. energy: 3.151 local terms energy: -72.115232 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -403.872949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.872949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.872949 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.426 local terms energy: -131.892564 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -34.707 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -397.479061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.479061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479061 (E_RNA) where: Base-Base interactions energy: -273.516 where: short stacking energy: -119.405 Base-Backbone interact. energy: 0.708 local terms energy: -124.671681 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -360.641104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.641104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.641104 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -110.139 Base-Backbone interact. energy: -0.830 local terms energy: -120.642134 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -30.666 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -351.919013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.919013 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.081 local terms energy: -121.799438 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -318.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.440233 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.098 local terms energy: -118.296715 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -307.191649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.191649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.191649 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -112.466 Base-Backbone interact. energy: -1.358 local terms energy: -99.942606 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -273.275230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.275230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.275230 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -79.633 Base-Backbone interact. energy: -1.050 local terms energy: -110.085710 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -142.960807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.960807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.960807 (E_RNA) where: Base-Base interactions energy: -51.354 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.223 local terms energy: -91.383339 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -130.834732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.834732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.834732 (E_RNA) where: Base-Base interactions energy: -59.708 where: short stacking energy: -44.080 Base-Backbone interact. energy: 0.043 local terms energy: -71.169963 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -118.793966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793966 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.398 local terms energy: -69.426165 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -395.497806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.497806 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -114.692 Base-Backbone interact. energy: 0.153 local terms energy: -122.133719 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -371.377935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.377935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.377935 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -122.246 Base-Backbone interact. energy: 1.842 local terms energy: -121.814438 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.688 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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -362.399902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.399902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.399902 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -101.391 Base-Backbone interact. energy: 0.100 local terms energy: -138.366316 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -353.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541222 (E_RNA) where: Base-Base interactions energy: -241.348 where: short stacking energy: -101.738 Base-Backbone interact. energy: 0.669 local terms energy: -112.861851 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -29.809 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -313.499109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499109 (E_RNA) where: Base-Base interactions energy: -192.091 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.514 local terms energy: -120.894227 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -314.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.038196 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.196 local terms energy: -116.156109 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -35.708 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: 352 Temperature: 1.200000 Total energy: -260.092548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.092548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.092548 (E_RNA) where: Base-Base interactions energy: -166.564 where: short stacking energy: -67.723 Base-Backbone interact. energy: 0.083 local terms energy: -93.611124 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -144.004970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.004970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.004970 (E_RNA) where: Base-Base interactions energy: -52.765 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.221 local terms energy: -91.018640 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -132.883718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883718 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.204 local terms energy: -88.780723 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: 2.195 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -134.319964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319964 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -50.066 Base-Backbone interact. energy: 1.182 local terms energy: -70.612822 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -399.864806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.864806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.864806 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.498 local terms energy: -134.546360 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -355.512035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.512035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.512035 (E_RNA) where: Base-Base interactions energy: -235.363 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.644 local terms energy: -120.792598 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -371.541742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.541742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.541742 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -106.309 Base-Backbone interact. energy: -1.204 local terms energy: -130.559708 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -33.773 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -380.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193239 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.775 local terms energy: -133.294589 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.251 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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -305.169317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.169317 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.066 local terms energy: -114.932116 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -22.581 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -295.189825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.189825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.189825 (E_RNA) where: Base-Base interactions energy: -178.694 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.145 local terms energy: -116.350265 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -289.459920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.459920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.459920 (E_RNA) where: Base-Base interactions energy: -184.702 where: short stacking energy: -90.068 Base-Backbone interact. energy: 0.250 local terms energy: -105.007297 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -137.730671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.730671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730671 (E_RNA) where: Base-Base interactions energy: -58.076 where: short stacking energy: -53.282 Base-Backbone interact. energy: -0.486 local terms energy: -79.168788 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -164.150953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.150953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.150953 (E_RNA) where: Base-Base interactions energy: -89.046 where: short stacking energy: -52.508 Base-Backbone interact. energy: 0.675 local terms energy: -75.780039 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -110.666955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.666955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.666955 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.187 local terms energy: -70.507150 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -1.289 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -370.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.914885 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -111.030 Base-Backbone interact. energy: 0.038 local terms energy: -130.422932 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -36.273 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -375.272084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.272084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.272084 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.245 local terms energy: -133.464686 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.998 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: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -389.523142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.523142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523142 (E_RNA) where: Base-Base interactions energy: -251.096 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.265 local terms energy: -138.162426 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -33.556 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -359.964723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.964723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.964723 (E_RNA) where: Base-Base interactions energy: -238.343 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.531 local terms energy: -121.090803 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -311.427580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.427580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.427580 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.469 local terms energy: -118.766000 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -307.615479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.615479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615479 (E_RNA) where: Base-Base interactions energy: -194.667 where: short stacking energy: -103.132 Base-Backbone interact. energy: 1.143 local terms energy: -114.091459 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -17.414 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -300.146545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.146545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.146545 (E_RNA) where: Base-Base interactions energy: -189.574 where: short stacking energy: -96.890 Base-Backbone interact. energy: 1.967 local terms energy: -112.539541 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.052 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -131.347460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.347460 (E_RNA) where: Base-Base interactions energy: -56.687 where: short stacking energy: -56.687 Base-Backbone interact. energy: -0.075 local terms energy: -74.585405 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -130.970527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.970527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.970527 (E_RNA) where: Base-Base interactions energy: -54.448 where: short stacking energy: -48.087 Base-Backbone interact. energy: -1.185 local terms energy: -75.338376 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -124.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.116953 (E_RNA) where: Base-Base interactions energy: -49.818 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.426 local terms energy: -73.872959 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -381.242587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.242587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.242587 (E_RNA) where: Base-Base interactions energy: -251.638 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.774 local terms energy: -128.830798 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -377.470712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470712 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.452 local terms energy: -121.862828 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -353.202089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.202089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.202089 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.779 local terms energy: -117.868837 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -23.409 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -372.538656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.538656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.538656 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.218 local terms energy: -126.294540 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.095 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -297.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.356348 (E_RNA) where: Base-Base interactions energy: -182.656 where: short stacking energy: -90.735 Base-Backbone interact. energy: -0.219 local terms energy: -114.481454 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -307.106317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.106317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106317 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.791 local terms energy: -107.094283 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -272.741960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.741960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.741960 (E_RNA) where: Base-Base interactions energy: -183.520 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.724 local terms energy: -88.498413 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.925 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -140.118253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.118253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.118253 (E_RNA) where: Base-Base interactions energy: -59.466 where: short stacking energy: -45.731 Base-Backbone interact. energy: 1.599 local terms energy: -82.251500 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -131.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.690523 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.161 local terms energy: -70.078225 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -131.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.465442 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.917 local terms energy: -80.870192 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -398.707293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.707293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.707293 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.713 local terms energy: -128.937655 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -375.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303098 (E_RNA) where: Base-Base interactions energy: -247.873 where: short stacking energy: -100.045 Base-Backbone interact. energy: 0.584 local terms energy: -128.014274 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -354.185884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.185884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.185884 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -93.901 Base-Backbone interact. energy: -1.695 local terms energy: -122.791995 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -28.833 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -357.832561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.832561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832561 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.310 local terms energy: -134.175992 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -35.488 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -307.987650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987650 (E_RNA) where: Base-Base interactions energy: -188.092 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.177 local terms energy: -119.719118 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -285.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489036 (E_RNA) where: Base-Base interactions energy: -184.549 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.201 local terms energy: -100.739512 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -260.424133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.424133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.424133 (E_RNA) where: Base-Base interactions energy: -162.175 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.101 local terms energy: -98.148849 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -23.592 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -149.471855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.471855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471855 (E_RNA) where: Base-Base interactions energy: -67.863 where: short stacking energy: -66.260 Base-Backbone interact. energy: 0.556 local terms energy: -82.164867 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -11.716 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -132.707882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.707882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.707882 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -39.029 Base-Backbone interact. energy: -0.296 local terms energy: -80.486837 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -113.081987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.081987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.081987 (E_RNA) where: Base-Base interactions energy: -37.669 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.477 local terms energy: -74.935978 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -12.281 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -397.330771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.330771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.330771 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.851 local terms energy: -130.983885 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.638 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -375.538578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.538578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.538578 (E_RNA) where: Base-Base interactions energy: -240.500 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.037 local terms energy: -135.001713 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.620 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -362.845137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.845137 (E_RNA) where: Base-Base interactions energy: -246.944 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.650 local terms energy: -115.251141 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -364.640641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640641 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.311 local terms energy: -118.496587 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -309.945650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945650 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.088 local terms energy: -114.995872 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -26.194 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -298.732269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.732269 (E_RNA) where: Base-Base interactions energy: -188.356 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.735 local terms energy: -109.641306 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -272.792585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792585 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -80.251 Base-Backbone interact. energy: 0.715 local terms energy: -103.371790 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -145.172615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.172615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.172615 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -60.118 Base-Backbone interact. energy: 0.321 local terms energy: -83.600486 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -139.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.202292 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -38.562 Base-Backbone interact. energy: -0.322 local terms energy: -78.387221 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -125.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.307937 (E_RNA) where: Base-Base interactions energy: -32.056 where: short stacking energy: -22.789 Base-Backbone interact. energy: -1.588 local terms energy: -91.664413 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -388.694063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.694063 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -120.895 Base-Backbone interact. energy: -1.003 local terms energy: -137.477928 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -34.943 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: 358 Temperature: 0.950000 Total energy: -392.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594040 (E_RNA) where: Base-Base interactions energy: -265.310 where: short stacking energy: -119.878 Base-Backbone interact. energy: -1.877 local terms energy: -125.407017 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.917 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -369.833602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833602 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.267 local terms energy: -113.551520 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -355.872900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.872900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.872900 (E_RNA) where: Base-Base interactions energy: -244.167 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.546 local terms energy: -111.160298 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -28.114 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: 358 Temperature: 1.100000 Total energy: -314.957673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.957673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.957673 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -99.161 Base-Backbone interact. energy: -0.085 local terms energy: -114.661220 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -296.227401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.227401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.227401 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.063 local terms energy: -123.354889 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -284.989948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.989948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989948 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -100.446 Base-Backbone interact. energy: 0.251 local terms energy: -100.499446 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -33.099 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -131.299016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.299016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.299016 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -48.620 Base-Backbone interact. energy: 1.425 local terms energy: -82.274104 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -133.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.744423 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -38.570 Base-Backbone interact. energy: 0.795 local terms energy: -83.517522 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -130.033374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.033374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.033374 (E_RNA) where: Base-Base interactions energy: -56.877 where: short stacking energy: -49.172 Base-Backbone interact. energy: 0.237 local terms energy: -73.393255 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -391.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.036670 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.269 local terms energy: -128.919782 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.566 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -400.489138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.489138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.489138 (E_RNA) where: Base-Base interactions energy: -276.347 where: short stacking energy: -124.166 Base-Backbone interact. energy: -2.220 local terms energy: -121.922078 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -385.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.203424 (E_RNA) where: Base-Base interactions energy: -258.460 where: short stacking energy: -103.213 Base-Backbone interact. energy: -1.199 local terms energy: -125.543900 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -33.072 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -333.103782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.103782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103782 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.209 local terms energy: -121.030661 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.598 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -366.872736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872736 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.559 local terms energy: -117.923443 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -28.045 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -290.594191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594191 (E_RNA) where: Base-Base interactions energy: -176.644 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.093 local terms energy: -113.857272 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -283.638163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638163 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.271 local terms energy: -102.723025 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -131.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676444 (E_RNA) where: Base-Base interactions energy: -40.206 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.284 local terms energy: -91.186152 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -134.999330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.999330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.999330 (E_RNA) where: Base-Base interactions energy: -55.203 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.212 local terms energy: -79.584295 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -114.245848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.245848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.245848 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.344 local terms energy: -77.342166 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -395.627505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.627505 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -113.840 Base-Backbone interact. energy: -1.104 local terms energy: -135.133444 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -34.308 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -377.244034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.244034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.244034 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.025 local terms energy: -128.774986 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -33.039 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: 360 Temperature: 1.000000 Total energy: -391.248111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.248111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.248111 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -112.385 Base-Backbone interact. energy: -1.252 local terms energy: -132.916739 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -332.708844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.708844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.708844 (E_RNA) where: Base-Base interactions energy: -204.560 where: short stacking energy: -100.724 Base-Backbone interact. energy: -0.623 local terms energy: -127.526012 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -32.371 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -371.887273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.887273 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -115.344 Base-Backbone interact. energy: 0.541 local terms energy: -113.875473 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -267.134610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.134610 (E_RNA) where: Base-Base interactions energy: -159.080 where: short stacking energy: -82.909 Base-Backbone interact. energy: 0.359 local terms energy: -108.413856 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -273.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.666273 (E_RNA) where: Base-Base interactions energy: -169.308 where: short stacking energy: -75.084 Base-Backbone interact. energy: 0.399 local terms energy: -104.757296 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -20.161 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -158.016589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.016589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.016589 (E_RNA) where: Base-Base interactions energy: -56.946 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.588 local terms energy: -100.482336 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -134.520184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.520184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.520184 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.306 local terms energy: -73.061842 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -129.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.378672 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -46.099 Base-Backbone interact. energy: -0.312 local terms energy: -75.353532 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -2.307 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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -395.100091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100091 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -117.415 Base-Backbone interact. energy: -1.872 local terms energy: -127.955193 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -34.328 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -397.083100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.083100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083100 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.499 local terms energy: -125.209812 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -36.887 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -368.908787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908787 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.298 local terms energy: -126.581505 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -34.771 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -379.533568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.533568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.533568 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -112.232 Base-Backbone interact. energy: -1.091 local terms energy: -129.614259 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -322.015309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.015309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.015309 (E_RNA) where: Base-Base interactions energy: -200.988 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.855 local terms energy: -120.171746 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -268.399545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.399545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399545 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.247 local terms energy: -108.279352 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -23.920 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -258.675946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.675946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.675946 (E_RNA) where: Base-Base interactions energy: -161.017 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.334 local terms energy: -97.325320 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -147.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.520721 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -49.176 Base-Backbone interact. energy: 0.496 local terms energy: -88.782726 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -7.379 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -130.535564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.535564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.535564 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.085 local terms energy: -76.068309 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -132.677217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.677217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.677217 (E_RNA) where: Base-Base interactions energy: -56.500 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.877 local terms energy: -75.300919 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -406.104714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.104714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104714 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -117.051 Base-Backbone interact. energy: 1.690 local terms energy: -141.302212 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -35.230 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -384.077661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.077661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.077661 (E_RNA) where: Base-Base interactions energy: -251.244 where: short stacking energy: -124.253 Base-Backbone interact. energy: -1.252 local terms energy: -131.581101 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -385.520303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.520303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.520303 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.621 local terms energy: -124.690518 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.259 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -353.459463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.459463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.459463 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.052 local terms energy: -119.973411 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -279.748459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.748459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.748459 (E_RNA) where: Base-Base interactions energy: -174.245 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.804 local terms energy: -104.699264 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -294.318180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.318180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.318180 (E_RNA) where: Base-Base interactions energy: -186.799 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.286 local terms energy: -107.233757 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -254.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.607624 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.936 local terms energy: -100.602718 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -11.244 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -140.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.788634 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -54.477 Base-Backbone interact. energy: 1.953 local terms energy: -88.264118 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -163.828891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.828891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.828891 (E_RNA) where: Base-Base interactions energy: -79.798 where: short stacking energy: -58.387 Base-Backbone interact. energy: 0.464 local terms energy: -84.495086 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -131.316168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316168 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.428 local terms energy: -75.295362 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: 0.840 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -389.261554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.261554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.261554 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.156 local terms energy: -136.245067 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.359 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -393.253211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.253211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.253211 (E_RNA) where: Base-Base interactions energy: -261.230 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.870 local terms energy: -131.153438 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -32.039 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -367.449829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.449829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.449829 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -111.912 Base-Backbone interact. energy: -2.114 local terms energy: -131.100063 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -30.006 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -387.166284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.166284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.166284 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -109.862 Base-Backbone interact. energy: 0.000 local terms energy: -130.843138 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -297.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.684399 (E_RNA) where: Base-Base interactions energy: -190.346 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.920 local terms energy: -106.418271 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -25.005 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -279.634722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.634722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.634722 (E_RNA) where: Base-Base interactions energy: -169.541 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.747 local terms energy: -109.346878 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -19.963 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: 363 Temperature: 1.200000 Total energy: -271.755731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.755731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.755731 (E_RNA) where: Base-Base interactions energy: -172.648 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.141 local terms energy: -98.966086 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -14.185 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -144.382521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.382521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.382521 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -52.056 Base-Backbone interact. energy: 0.283 local terms energy: -76.436665 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -11.227 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -121.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.246350 (E_RNA) where: Base-Base interactions energy: -52.331 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.165 local terms energy: -68.750256 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -3.375 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -132.058203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.058203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058203 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.426 local terms energy: -84.168077 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.565 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.504141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504141 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -121.647 Base-Backbone interact. energy: -1.313 local terms energy: -129.080611 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.575 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -392.456228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.456228 (E_RNA) where: Base-Base interactions energy: -269.456 where: short stacking energy: -113.781 Base-Backbone interact. energy: -1.248 local terms energy: -121.751937 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -371.478076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478076 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.046 local terms energy: -119.849217 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -33.497 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -354.692160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.692160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.692160 (E_RNA) where: Base-Base interactions energy: -234.238 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.837 local terms energy: -119.617101 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.291 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -303.181725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.181725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.181725 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -108.545 Base-Backbone interact. energy: 1.098 local terms energy: -119.873460 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -302.078467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.078467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.078467 (E_RNA) where: Base-Base interactions energy: -195.030 where: short stacking energy: -97.210 Base-Backbone interact. energy: 1.055 local terms energy: -108.102829 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -18.552 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -270.295161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.295161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.295161 (E_RNA) where: Base-Base interactions energy: -177.037 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.325 local terms energy: -92.933001 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -155.474116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.474116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.474116 (E_RNA) where: Base-Base interactions energy: -67.984 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.619 local terms energy: -86.870887 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -141.393133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.393133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.393133 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.265 local terms energy: -97.633836 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -128.560276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.560276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.560276 (E_RNA) where: Base-Base interactions energy: -47.937 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.068 local terms energy: -80.555824 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -397.320837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320837 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.987 local terms energy: -127.913237 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -32.170 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -396.573853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.573853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.573853 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.555 local terms energy: -133.774519 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -370.823724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.823724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823724 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.416 local terms energy: -114.975062 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -296.757419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.757419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.757419 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.931 local terms energy: -107.815023 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -349.149760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.149760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.149760 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -101.504 Base-Backbone interact. energy: -1.175 local terms energy: -113.060041 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -279.417014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.417014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.417014 (E_RNA) where: Base-Base interactions energy: -178.643 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.261 local terms energy: -100.513024 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -289.731918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.731918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.731918 (E_RNA) where: Base-Base interactions energy: -173.852 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.205 local terms energy: -115.674966 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -28.051 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -157.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.408785 (E_RNA) where: Base-Base interactions energy: -66.869 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.278 local terms energy: -90.262603 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -130.666000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.666000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.666000 (E_RNA) where: Base-Base interactions energy: -52.573 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.350 local terms energy: -77.742557 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -14.045 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -119.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386039 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -33.846 Base-Backbone interact. energy: -0.520 local terms energy: -75.725960 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -390.434209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434209 (E_RNA) where: Base-Base interactions energy: -263.108 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.104 local terms energy: -126.222319 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -36.247 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -391.687009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.687009 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.225 local terms energy: -129.244971 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.237 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -387.777183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.777183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.777183 (E_RNA) where: Base-Base interactions energy: -268.040 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.404 local terms energy: -119.333588 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.065 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -314.309259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.309259 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.209 local terms energy: -120.491675 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.660 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -364.503754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503754 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -108.865 Base-Backbone interact. energy: -1.037 local terms energy: -120.881026 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -302.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.963481 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -91.188 Base-Backbone interact. energy: 0.476 local terms energy: -104.286658 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -288.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.445283 (E_RNA) where: Base-Base interactions energy: -182.961 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.324 local terms energy: -105.160584 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -141.287788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.287788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287788 (E_RNA) where: Base-Base interactions energy: -59.626 where: short stacking energy: -59.626 Base-Backbone interact. energy: 1.640 local terms energy: -83.301996 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.199 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -141.477984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.477984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.477984 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.570 local terms energy: -80.055362 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: 0.846 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -130.122953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.122953 (E_RNA) where: Base-Base interactions energy: -58.038 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.291 local terms energy: -71.794095 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 0.554 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -392.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.240702 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.590 local terms energy: -123.043150 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -382.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531770 (E_RNA) where: Base-Base interactions energy: -262.804 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.331 local terms energy: -119.397513 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -391.319090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.319090 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.203 local terms energy: -130.034385 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -36.174 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -384.111528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.111528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.111528 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -118.742 Base-Backbone interact. energy: -1.145 local terms energy: -124.188511 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -319.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.255788 (E_RNA) where: Base-Base interactions energy: -201.805 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.069 local terms energy: -117.381920 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -304.948725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.948725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.948725 (E_RNA) where: Base-Base interactions energy: -187.917 where: short stacking energy: -95.649 Base-Backbone interact. energy: -0.401 local terms energy: -116.631104 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -237.857926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.857926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.857926 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.357 local terms energy: -103.856059 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -142.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.508012 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -48.839 Base-Backbone interact. energy: 1.864 local terms energy: -88.171454 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -20.381 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -138.501809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.501809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.501809 (E_RNA) where: Base-Base interactions energy: -54.319 where: short stacking energy: -52.466 Base-Backbone interact. energy: 0.095 local terms energy: -84.277768 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -129.010305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.010305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.010305 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.086 local terms energy: -79.817547 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -405.348340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.348340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348340 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.193 local terms energy: -136.884386 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -391.984299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.984299 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -126.296 Base-Backbone interact. energy: -0.868 local terms energy: -136.509315 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -39.822 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -386.002066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.002066 (E_RNA) where: Base-Base interactions energy: -261.624 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.537 local terms energy: -123.841470 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -360.357792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.357792 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -110.981 Base-Backbone interact. energy: -1.252 local terms energy: -120.973825 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -315.077771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.077771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.077771 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.308 local terms energy: -123.678106 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -28.015 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -310.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578641 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.221 local terms energy: -119.363269 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -188.917998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917998 (E_RNA) where: Base-Base interactions energy: -81.801 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.191 local terms energy: -106.925576 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.659 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -177.947302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.947302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.947302 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.732 local terms energy: -93.778517 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -7.335 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -136.112225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.112225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.112225 (E_RNA) where: Base-Base interactions energy: -56.712 where: short stacking energy: -53.324 Base-Backbone interact. energy: 2.357 local terms energy: -81.757559 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -5.686 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -112.324749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324749 (E_RNA) where: Base-Base interactions energy: -31.422 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.052 local terms energy: -80.850223 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.762 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -398.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.915443 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.556 local terms energy: -132.416447 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -33.668 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -395.652949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.652949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.652949 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -127.030 Base-Backbone interact. energy: 0.738 local terms energy: -134.333647 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -376.430561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.430561 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.492 local terms energy: -118.598651 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -367.072925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.072925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.072925 (E_RNA) where: Base-Base interactions energy: -244.188 where: short stacking energy: -116.929 Base-Backbone interact. energy: -1.404 local terms energy: -121.481354 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -305.996360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.996360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.996360 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.121 local terms energy: -116.382699 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -292.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.986958 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.112 local terms energy: -107.197622 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -149.116946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.116946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.116946 (E_RNA) where: Base-Base interactions energy: -59.615 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.142 local terms energy: -89.360465 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -137.327657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.327657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.327657 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.056 local terms energy: -84.755172 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -7.443 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -132.278246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.278246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.278246 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.883 local terms energy: -81.023909 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -114.950387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.950387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.950387 (E_RNA) where: Base-Base interactions energy: -34.305 where: short stacking energy: -30.993 Base-Backbone interact. energy: -0.918 local terms energy: -79.727718 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.898 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -402.027590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.027590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.027590 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.801 local terms energy: -144.868175 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -381.017620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017620 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -112.392 Base-Backbone interact. energy: -1.340 local terms energy: -120.135324 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -15.603 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -355.522538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.522538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.522538 (E_RNA) where: Base-Base interactions energy: -238.816 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.253 local terms energy: -116.452972 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -372.352602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.352602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352602 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -111.900 Base-Backbone interact. energy: -1.107 local terms energy: -128.293374 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -33.437 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -283.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484880 (E_RNA) where: Base-Base interactions energy: -180.312 where: short stacking energy: -101.875 Base-Backbone interact. energy: 1.282 local terms energy: -104.455139 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -298.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.253721 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.630 local terms energy: -107.407301 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -153.204976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.204976 (E_RNA) where: Base-Base interactions energy: -49.218 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.347 local terms energy: -103.640072 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -155.195038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.195038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.195038 (E_RNA) where: Base-Base interactions energy: -77.633 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.602 local terms energy: -76.959408 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -136.218453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.218453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.218453 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -56.843 Base-Backbone interact. energy: 0.133 local terms energy: -75.950985 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -124.933562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.933562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.933562 (E_RNA) where: Base-Base interactions energy: -62.850 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.439 local terms energy: -61.644427 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -3.948 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -401.943672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.943672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.943672 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.715 local terms energy: -130.877322 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -384.968724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.968724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968724 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.196 local terms energy: -131.200038 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -374.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.578675 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.263 local terms energy: -125.489981 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -37.227 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -370.878865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878865 (E_RNA) where: Base-Base interactions energy: -246.837 where: short stacking energy: -106.479 Base-Backbone interact. energy: -1.450 local terms energy: -122.592150 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -286.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.792463 (E_RNA) where: Base-Base interactions energy: -170.782 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.138 local terms energy: -115.872329 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.137 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -283.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233705 (E_RNA) where: Base-Base interactions energy: -175.430 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.314 local terms energy: -107.489668 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -20.866 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -255.153253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.153253 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.559 local terms energy: -103.983680 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -150.882566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.882566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.882566 (E_RNA) where: Base-Base interactions energy: -80.832 where: short stacking energy: -54.622 Base-Backbone interact. energy: 0.371 local terms energy: -70.421233 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -7.814 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -129.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.731681 (E_RNA) where: Base-Base interactions energy: -43.876 where: short stacking energy: -32.682 Base-Backbone interact. energy: -0.683 local terms energy: -85.172451 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -122.279497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279497 (E_RNA) where: Base-Base interactions energy: -46.595 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.387 local terms energy: -75.297557 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -389.707980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.707980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.707980 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.252 local terms energy: -120.251989 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -404.559465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.559465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.559465 (E_RNA) where: Base-Base interactions energy: -259.984 where: short stacking energy: -126.111 Base-Backbone interact. energy: -1.962 local terms energy: -142.613209 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -39.820 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -370.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.996276 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.385 local terms energy: -126.896621 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -363.093034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.093034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.093034 (E_RNA) where: Base-Base interactions energy: -229.150 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.130 local terms energy: -133.812219 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -307.718370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.718370 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -89.958 Base-Backbone interact. energy: -1.196 local terms energy: -119.887663 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -265.062423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.062423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.062423 (E_RNA) where: Base-Base interactions energy: -151.671 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.086 local terms energy: -113.304585 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -262.669626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.669626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.669626 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.619 local terms energy: -100.492427 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.264 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -152.944530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.944530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.944530 (E_RNA) where: Base-Base interactions energy: -53.591 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.438 local terms energy: -98.915447 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -7.648 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -135.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.520758 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -41.398 Base-Backbone interact. energy: -0.361 local terms energy: -86.892129 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -134.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775064 (E_RNA) where: Base-Base interactions energy: -54.695 where: short stacking energy: -54.182 Base-Backbone interact. energy: 3.849 local terms energy: -83.929021 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.227543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.227543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.227543 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -124.963 Base-Backbone interact. energy: -0.275 local terms energy: -128.146141 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -390.992415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.992415 (E_RNA) where: Base-Base interactions energy: -256.204 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.646 local terms energy: -134.142205 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -365.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240772 (E_RNA) where: Base-Base interactions energy: -241.672 where: short stacking energy: -113.004 Base-Backbone interact. energy: -1.809 local terms energy: -121.758832 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -354.586205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.586205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.586205 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.121 local terms energy: -123.870183 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -310.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138073 (E_RNA) where: Base-Base interactions energy: -203.766 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.195 local terms energy: -106.176710 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -258.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.473864 (E_RNA) where: Base-Base interactions energy: -151.532 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.047 local terms energy: -106.894802 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -281.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.559012 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -81.818 Base-Backbone interact. energy: 0.023 local terms energy: -104.940595 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -134.492937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.492937 (E_RNA) where: Base-Base interactions energy: -56.755 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.415 local terms energy: -77.323598 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -146.563235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.563235 (E_RNA) where: Base-Base interactions energy: -72.214 where: short stacking energy: -52.157 Base-Backbone interact. energy: -2.344 local terms energy: -72.005130 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.014334 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.374 local terms energy: -82.334424 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: 2.084 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -400.751832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.751832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.751832 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -133.453 Base-Backbone interact. energy: -1.450 local terms energy: -139.883299 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -393.056295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.056295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.056295 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -114.792 Base-Backbone interact. energy: 0.019 local terms energy: -133.812296 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -365.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760704 (E_RNA) where: Base-Base interactions energy: -239.970 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.011 local terms energy: -125.779825 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.748 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -356.735996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.735996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.735996 (E_RNA) where: Base-Base interactions energy: -231.411 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.753 local terms energy: -124.571154 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -33.314 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -328.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.445776 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.045 local terms energy: -121.934331 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -273.807951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.807951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.807951 (E_RNA) where: Base-Base interactions energy: -176.092 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.341 local terms energy: -97.375640 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -305.120381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.120381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120381 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.903 local terms energy: -97.031595 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -139.431026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.431026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.431026 (E_RNA) where: Base-Base interactions energy: -52.484 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.337 local terms energy: -86.609600 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -136.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.802794 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -46.690 Base-Backbone interact. energy: 1.415 local terms energy: -81.821273 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -128.134935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.134935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.134935 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.489 local terms energy: -79.248109 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -399.217027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.217027 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -121.922 Base-Backbone interact. energy: -1.652 local terms energy: -136.531378 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -380.894344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894344 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.068 local terms energy: -139.477507 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.933 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -375.276071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.276071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276071 (E_RNA) where: Base-Base interactions energy: -247.365 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.686 local terms energy: -127.225365 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.446 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -357.086759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.086759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.086759 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -103.756 Base-Backbone interact. energy: -1.412 local terms energy: -128.023292 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -30.469 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -322.090664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.090664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.090664 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.352 local terms energy: -123.717428 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -31.944 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -286.791988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.791988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.791988 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -89.778 Base-Backbone interact. energy: -1.470 local terms energy: -100.704701 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -22.195 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -264.529311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.529311 (E_RNA) where: Base-Base interactions energy: -156.446 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.537 local terms energy: -107.546635 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -156.783091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.783091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.783091 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -56.959 Base-Backbone interact. energy: -0.237 local terms energy: -87.297767 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -123.698477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698477 (E_RNA) where: Base-Base interactions energy: -42.438 where: short stacking energy: -42.438 Base-Backbone interact. energy: -0.404 local terms energy: -80.856391 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.112 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -113.827745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.827745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.827745 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.381 local terms energy: -56.651925 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: 0.027 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -402.908860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.908860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908860 (E_RNA) where: Base-Base interactions energy: -275.284 where: short stacking energy: -133.461 Base-Backbone interact. energy: -1.689 local terms energy: -125.936018 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.524 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: 376 Temperature: 0.950000 Total energy: -387.513252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.513252 (E_RNA) where: Base-Base interactions energy: -264.013 where: short stacking energy: -111.329 Base-Backbone interact. energy: -2.488 local terms energy: -121.011695 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -368.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.695700 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.951 local terms energy: -126.064915 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.031 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -342.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.718350 (E_RNA) where: Base-Base interactions energy: -227.962 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.348 local terms energy: -114.408227 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -22.715 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -325.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.306112 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -101.172 Base-Backbone interact. energy: 0.334 local terms energy: -126.272260 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -277.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.488044 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.250 local terms energy: -108.038061 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -247.604670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.604670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.604670 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.632 local terms energy: -101.090172 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -20.955 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -147.964194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.964194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.964194 (E_RNA) where: Base-Base interactions energy: -52.933 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.023 local terms energy: -95.009012 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -134.919370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.919370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.919370 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -44.242 Base-Backbone interact. energy: -1.021 local terms energy: -72.942822 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -130.405675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.405675 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.213 local terms energy: -75.655947 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -0.147 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -400.127252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.127252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.127252 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -125.159 Base-Backbone interact. energy: -2.007 local terms energy: -136.025849 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -378.445316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445316 (E_RNA) where: Base-Base interactions energy: -247.567 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.679 local terms energy: -130.199551 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -36.843 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -374.459041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.459041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.459041 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -117.350 Base-Backbone interact. energy: -1.065 local terms energy: -117.480197 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.809 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -353.714930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.714930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714930 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.553 local terms energy: -119.595969 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -28.651 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -322.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021593 (E_RNA) where: Base-Base interactions energy: -198.601 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.662 local terms energy: -122.757840 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -292.814065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.814065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.814065 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.083 local terms energy: -108.767810 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -28.353 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -242.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.343342 (E_RNA) where: Base-Base interactions energy: -144.271 where: short stacking energy: -82.713 Base-Backbone interact. energy: 0.817 local terms energy: -98.888951 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -20.226 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -141.070387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.070387 (E_RNA) where: Base-Base interactions energy: -57.833 where: short stacking energy: -57.663 Base-Backbone interact. energy: 0.163 local terms energy: -83.400540 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -136.999911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.999911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999911 (E_RNA) where: Base-Base interactions energy: -61.834 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.332 local terms energy: -74.833879 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -116.123225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.123225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.123225 (E_RNA) where: Base-Base interactions energy: -36.819 where: short stacking energy: -34.776 Base-Backbone interact. energy: 0.038 local terms energy: -79.341879 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -390.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734420 (E_RNA) where: Base-Base interactions energy: -255.673 where: short stacking energy: -126.552 Base-Backbone interact. energy: -1.045 local terms energy: -134.016673 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -35.112 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -384.891577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.891577 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.591 local terms energy: -123.816615 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -357.270380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.270380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.270380 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.706 local terms energy: -119.191645 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -384.857744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.857744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.857744 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.300 local terms energy: -127.934136 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -33.195 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -287.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.241417 (E_RNA) where: Base-Base interactions energy: -170.051 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.738 local terms energy: -116.452501 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -293.951000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.951000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.951000 (E_RNA) where: Base-Base interactions energy: -185.662 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.090 local terms energy: -108.199773 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -24.238 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -247.710510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.710510 (E_RNA) where: Base-Base interactions energy: -146.321 where: short stacking energy: -74.589 Base-Backbone interact. energy: -0.674 local terms energy: -100.716056 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -136.804485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.804485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.804485 (E_RNA) where: Base-Base interactions energy: -56.387 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.199 local terms energy: -80.218964 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -13.243 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -143.242914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.242914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.242914 (E_RNA) where: Base-Base interactions energy: -63.104 where: short stacking energy: -60.145 Base-Backbone interact. energy: -1.322 local terms energy: -78.816424 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -9.466 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -122.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.346160 (E_RNA) where: Base-Base interactions energy: -33.119 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.629 local terms energy: -88.598375 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -387.785109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785109 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.828 local terms energy: -131.926628 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -388.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.147053 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.952 local terms energy: -137.041295 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -352.041725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041725 (E_RNA) where: Base-Base interactions energy: -235.719 where: short stacking energy: -109.504 Base-Backbone interact. energy: -4.124 local terms energy: -112.198657 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -366.065655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065655 (E_RNA) where: Base-Base interactions energy: -244.101 where: short stacking energy: -110.434 Base-Backbone interact. energy: -1.346 local terms energy: -120.618077 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -287.989867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.989867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.989867 (E_RNA) where: Base-Base interactions energy: -181.722 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.113 local terms energy: -106.154113 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -264.763029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.763029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.763029 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.124 local terms energy: -101.763738 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -291.210364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.210364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.210364 (E_RNA) where: Base-Base interactions energy: -186.614 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.658 local terms energy: -103.938651 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -29.349 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -137.007663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.007663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.007663 (E_RNA) where: Base-Base interactions energy: -51.477 where: short stacking energy: -47.058 Base-Backbone interact. energy: 0.635 local terms energy: -86.165435 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -131.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.969534 (E_RNA) where: Base-Base interactions energy: -49.302 where: short stacking energy: -49.298 Base-Backbone interact. energy: -0.261 local terms energy: -82.406476 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -124.162690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.162690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.162690 (E_RNA) where: Base-Base interactions energy: -53.233 where: short stacking energy: -32.795 Base-Backbone interact. energy: 2.636 local terms energy: -73.565946 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -377.563993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563993 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.478 local terms energy: -129.475938 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.236 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: 380 Temperature: 0.950000 Total energy: -375.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.206107 (E_RNA) where: Base-Base interactions energy: -249.930 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.759 local terms energy: -124.516548 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.311 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: 380 Temperature: 1.000000 Total energy: -372.641255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.641255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.641255 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.389 local terms energy: -122.886164 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -32.063 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -354.773370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.773370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.773370 (E_RNA) where: Base-Base interactions energy: -233.318 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.339 local terms energy: -121.116823 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -314.952924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.952924 (E_RNA) where: Base-Base interactions energy: -197.741 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.282 local terms energy: -116.929965 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -25.806 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -246.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198985 (E_RNA) where: Base-Base interactions energy: -138.077 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.471 local terms energy: -107.651221 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -17.022 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -276.863047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.863047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.863047 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -79.199 Base-Backbone interact. energy: 1.612 local terms energy: -111.502614 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -176.492954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.492954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.492954 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.858 local terms energy: -91.901493 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -143.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.919054 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -45.343 Base-Backbone interact. energy: -1.609 local terms energy: -89.670107 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -118.966326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.966326 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -47.341 Base-Backbone interact. energy: 0.564 local terms energy: -72.189241 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.983 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -378.392298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.392298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392298 (E_RNA) where: Base-Base interactions energy: -248.844 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.525 local terms energy: -129.023320 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -38.086 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -390.045080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.045080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.045080 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.859 local terms energy: -132.444137 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -387.456572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.456572 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.465 local terms energy: -129.161870 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.906 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -355.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.970410 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -97.236 Base-Backbone interact. energy: 0.838 local terms energy: -124.810998 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -322.060841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.060841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.060841 (E_RNA) where: Base-Base interactions energy: -210.094 where: short stacking energy: -97.884 Base-Backbone interact. energy: -0.312 local terms energy: -111.654894 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -283.464183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464183 (E_RNA) where: Base-Base interactions energy: -178.081 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.380 local terms energy: -105.003803 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -21.363 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -246.778602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.778602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.778602 (E_RNA) where: Base-Base interactions energy: -135.896 where: short stacking energy: -80.757 Base-Backbone interact. energy: 0.488 local terms energy: -111.369671 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -165.745134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.745134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.745134 (E_RNA) where: Base-Base interactions energy: -82.593 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.353 local terms energy: -82.799538 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -129.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.033539 (E_RNA) where: Base-Base interactions energy: -57.853 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.154 local terms energy: -71.026262 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -128.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.875432 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -43.176 Base-Backbone interact. energy: 0.902 local terms energy: -82.831817 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -401.413408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413408 (E_RNA) where: Base-Base interactions energy: -278.457 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.559 local terms energy: -122.397257 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -33.169 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -368.994872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.994872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994872 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.751 local terms energy: -130.590994 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -388.342613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.342613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.342613 (E_RNA) where: Base-Base interactions energy: -264.396 where: short stacking energy: -123.400 Base-Backbone interact. energy: -0.540 local terms energy: -123.406642 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.160 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -355.118009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.118009 (E_RNA) where: Base-Base interactions energy: -235.891 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.927 local terms energy: -118.299483 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -313.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.767865 (E_RNA) where: Base-Base interactions energy: -187.983 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.315 local terms energy: -125.469709 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -262.015374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.015374 (E_RNA) where: Base-Base interactions energy: -158.854 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.382 local terms energy: -102.780086 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -16.021 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -225.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680684 (E_RNA) where: Base-Base interactions energy: -136.763 where: short stacking energy: -69.039 Base-Backbone interact. energy: 1.207 local terms energy: -90.124752 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -137.302954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.302954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.302954 (E_RNA) where: Base-Base interactions energy: -62.642 where: short stacking energy: -44.266 Base-Backbone interact. energy: -0.140 local terms energy: -74.520796 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -117.272190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.272190 (E_RNA) where: Base-Base interactions energy: -39.084 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.274 local terms energy: -77.914567 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -122.799973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.799973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.799973 (E_RNA) where: Base-Base interactions energy: -43.016 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.528 local terms energy: -79.256007 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -0.464 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: 383 Temperature: 0.900000 Total energy: -398.851779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.851779 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.845 local terms energy: -129.217620 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -34.810 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -393.166081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.166081 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.420 local terms energy: -132.651345 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -31.031 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -365.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.759528 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.009 local terms energy: -127.887001 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -367.687647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.687647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.687647 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.295 local terms energy: -126.386998 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -310.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.050246 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -97.339 Base-Backbone interact. energy: 0.169 local terms energy: -107.553990 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -25.402 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -266.444583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.444583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444583 (E_RNA) where: Base-Base interactions energy: -169.642 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.902 local terms energy: -95.900383 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -250.061086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061086 (E_RNA) where: Base-Base interactions energy: -156.567 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.512 local terms energy: -92.982123 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -141.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.399661 (E_RNA) where: Base-Base interactions energy: -53.822 where: short stacking energy: -46.467 Base-Backbone interact. energy: 0.496 local terms energy: -88.073269 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -135.644623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.644623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.644623 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.383 local terms energy: -79.174739 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -126.410294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.410294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.410294 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -42.153 Base-Backbone interact. energy: 1.045 local terms energy: -68.972619 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -398.376110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.376110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.376110 (E_RNA) where: Base-Base interactions energy: -258.194 where: short stacking energy: -130.810 Base-Backbone interact. energy: -3.037 local terms energy: -137.145111 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.821 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -395.635948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635948 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.295 local terms energy: -126.380364 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -30.453 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -377.091574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091574 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -110.619 Base-Backbone interact. energy: -0.213 local terms energy: -129.014017 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -371.661263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.661263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.661263 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.778 local terms energy: -128.807593 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.914 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -320.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.876214 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.117 local terms energy: -115.288504 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -296.873215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.873215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873215 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -87.244 Base-Backbone interact. energy: 1.980 local terms energy: -104.927574 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -21.527 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -264.891046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.891046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.891046 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.162 local terms energy: -102.209051 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -12.797 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -139.145780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.145780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.145780 (E_RNA) where: Base-Base interactions energy: -60.091 where: short stacking energy: -58.397 Base-Backbone interact. energy: -0.450 local terms energy: -78.603875 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -139.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.995459 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.141 local terms energy: -88.366838 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -114.526259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526259 (E_RNA) where: Base-Base interactions energy: -40.101 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.346 local terms energy: -74.078786 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -411.737777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.737777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.737777 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -127.455 Base-Backbone interact. energy: -1.033 local terms energy: -142.292852 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -383.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.034227 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.366 local terms energy: -132.691171 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -373.867083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.867083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867083 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -108.717 Base-Backbone interact. energy: -1.866 local terms energy: -121.498469 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -347.836404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.836404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.836404 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.080 local terms energy: -131.406305 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -353.914657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.914657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.914657 (E_RNA) where: Base-Base interactions energy: -240.727 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.411 local terms energy: -112.776213 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -301.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.571437 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.329 local terms energy: -109.285076 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -28.794 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -241.174853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.174853 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.266 local terms energy: -85.693159 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -144.487498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.487498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.487498 (E_RNA) where: Base-Base interactions energy: -67.490 where: short stacking energy: -50.259 Base-Backbone interact. energy: -0.516 local terms energy: -76.482002 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -131.224638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224638 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -32.532 Base-Backbone interact. energy: -2.065 local terms energy: -67.196753 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -130.534366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.534366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.534366 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.262 local terms energy: -66.912899 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -6.877 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -390.996779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.996779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996779 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.210 local terms energy: -127.828821 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -385.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.456847 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.537 local terms energy: -126.322150 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -27.834 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -359.027093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027093 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.450 local terms energy: -128.249057 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.575 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -366.013299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.013299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.013299 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.969 local terms energy: -123.620857 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -38.322 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -332.347852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.347852 (E_RNA) where: Base-Base interactions energy: -222.969 where: short stacking energy: -95.247 Base-Backbone interact. energy: -0.780 local terms energy: -108.599455 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -23.366 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -296.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.593315 (E_RNA) where: Base-Base interactions energy: -177.207 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.328 local terms energy: -119.058341 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.978 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -250.627453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.627453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.627453 (E_RNA) where: Base-Base interactions energy: -157.205 where: short stacking energy: -80.550 Base-Backbone interact. energy: 0.336 local terms energy: -93.758384 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -144.893412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.893412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.893412 (E_RNA) where: Base-Base interactions energy: -57.850 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.275 local terms energy: -86.767932 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.016745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.016745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.016745 (E_RNA) where: Base-Base interactions energy: -49.202 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.223 local terms energy: -79.591367 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -145.830503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.830503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.830503 (E_RNA) where: Base-Base interactions energy: -67.653 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.465 local terms energy: -77.712146 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -387.015719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015719 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.696 local terms energy: -121.696538 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -28.335 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -369.250899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.250899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.250899 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.515 local terms energy: -126.418546 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -388.230389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.230389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.230389 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.646 local terms energy: -124.535575 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -30.944 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -360.940041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.940041 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.310 local terms energy: -119.025750 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -354.729705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.729705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.729705 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -105.262 Base-Backbone interact. energy: 0.023 local terms energy: -120.567006 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -306.350054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.350054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350054 (E_RNA) where: Base-Base interactions energy: -198.762 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.188 local terms energy: -107.400860 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -25.040 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -226.498133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.498133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.498133 (E_RNA) where: Base-Base interactions energy: -140.959 where: short stacking energy: -70.687 Base-Backbone interact. energy: -0.109 local terms energy: -85.430102 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.670 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -142.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.346204 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.681 local terms energy: -83.490166 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -145.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.447154 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -67.821 Base-Backbone interact. energy: 0.399 local terms energy: -73.521447 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -9.158 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -129.142376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.142376 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -47.608 Base-Backbone interact. energy: 1.329 local terms energy: -81.282036 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.830 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.956597 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.476 local terms energy: -136.657840 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -356.435487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.435487 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.024 local terms energy: -121.696005 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -356.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666255 (E_RNA) where: Base-Base interactions energy: -243.128 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.018 local terms energy: -113.520047 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -357.500864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.500864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.500864 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.310 local terms energy: -103.829288 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -22.309 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -315.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183314 (E_RNA) where: Base-Base interactions energy: -201.054 where: short stacking energy: -97.645 Base-Backbone interact. energy: -1.244 local terms energy: -112.884776 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -317.744427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.744427 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -102.542 Base-Backbone interact. energy: 0.222 local terms energy: -109.401788 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -266.889066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.889066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.889066 (E_RNA) where: Base-Base interactions energy: -148.610 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.067 local terms energy: -118.212094 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -133.855638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.855638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.855638 (E_RNA) where: Base-Base interactions energy: -68.479 where: short stacking energy: -46.473 Base-Backbone interact. energy: 0.512 local terms energy: -65.889345 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.531 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -127.783203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.783203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.783203 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.035 local terms energy: -83.194490 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -116.015974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.015974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.015974 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.283 local terms energy: -74.855545 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -394.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306109 (E_RNA) where: Base-Base interactions energy: -255.109 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.322 local terms energy: -138.875068 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -382.941914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.941914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.941914 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -113.832 Base-Backbone interact. energy: -1.321 local terms energy: -133.532437 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -352.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.412471 (E_RNA) where: Base-Base interactions energy: -223.033 where: short stacking energy: -108.888 Base-Backbone interact. energy: -1.113 local terms energy: -128.266446 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -321.613101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.613101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613101 (E_RNA) where: Base-Base interactions energy: -197.904 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.704 local terms energy: -123.005071 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -356.666722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.666722 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -103.486 Base-Backbone interact. energy: 0.176 local terms energy: -118.612235 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -28.860 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -327.997545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.997545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997545 (E_RNA) where: Base-Base interactions energy: -222.554 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.193 local terms energy: -105.250746 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -247.268841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.268841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.268841 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -81.881 Base-Backbone interact. energy: 0.075 local terms energy: -102.545182 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -152.585835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.585835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.585835 (E_RNA) where: Base-Base interactions energy: -70.558 where: short stacking energy: -54.816 Base-Backbone interact. energy: 0.292 local terms energy: -82.320271 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -123.274667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.274667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.274667 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -39.640 Base-Backbone interact. energy: 1.748 local terms energy: -81.908402 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -126.381447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.381447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.381447 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.968 local terms energy: -81.185287 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -8.624 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -403.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.860699 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -122.212 Base-Backbone interact. energy: -1.236 local terms energy: -135.199705 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -374.327000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.327000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.327000 (E_RNA) where: Base-Base interactions energy: -254.976 where: short stacking energy: -111.159 Base-Backbone interact. energy: 0.307 local terms energy: -119.657666 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -27.019 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -336.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.775191 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.185 local terms energy: -129.688987 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -352.488330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.488330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.488330 (E_RNA) where: Base-Base interactions energy: -226.412 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.203 local terms energy: -125.873256 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -29.750 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -357.496624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.496624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.496624 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.501 local terms energy: -105.583323 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -339.497619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.497619 (E_RNA) where: Base-Base interactions energy: -228.147 where: short stacking energy: -87.041 Base-Backbone interact. energy: -1.852 local terms energy: -109.498721 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -33.048 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -267.986814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.986814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.986814 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.780 local terms energy: -93.100791 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.169 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -161.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.340869 (E_RNA) where: Base-Base interactions energy: -78.276 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.844 local terms energy: -82.221020 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -126.439931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.439931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.439931 (E_RNA) where: Base-Base interactions energy: -55.559 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.382 local terms energy: -70.499133 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -130.231048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.231048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.231048 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -49.369 Base-Backbone interact. energy: -0.213 local terms energy: -79.243449 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -401.778688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.778688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.778688 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.442 local terms energy: -129.879424 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -386.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.004209 (E_RNA) where: Base-Base interactions energy: -255.933 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.120 local terms energy: -129.950888 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -332.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380424 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.431 local terms energy: -124.781517 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -348.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587602 (E_RNA) where: Base-Base interactions energy: -240.521 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.129 local terms energy: -107.938019 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -365.019624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.019624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019624 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.231 local terms energy: -124.303363 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -340.766150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.766150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766150 (E_RNA) where: Base-Base interactions energy: -224.802 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.192 local terms energy: -115.772111 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -269.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363601 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.209 local terms energy: -104.937167 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -23.885 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -135.228875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.228875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.228875 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -50.439 Base-Backbone interact. energy: 0.159 local terms energy: -84.199228 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -5.636 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -132.587519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.587519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.587519 (E_RNA) where: Base-Base interactions energy: -57.174 where: short stacking energy: -46.435 Base-Backbone interact. energy: 2.984 local terms energy: -78.397115 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -1.984 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -123.101500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.101500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.101500 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -42.750 Base-Backbone interact. energy: -0.168 local terms energy: -79.696775 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -399.474624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474624 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.987 local terms energy: -132.544557 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -383.256451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.256451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256451 (E_RNA) where: Base-Base interactions energy: -257.946 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.174 local terms energy: -125.135649 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -349.120009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120009 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.248 local terms energy: -123.769408 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -321.899580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.899580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.899580 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.282 local terms energy: -118.850352 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -337.051843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.051843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.051843 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.692 local terms energy: -117.706770 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -332.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.517002 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -95.126 Base-Backbone interact. energy: -1.046 local terms energy: -104.812525 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -21.244 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -233.189036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.189036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.189036 (E_RNA) where: Base-Base interactions energy: -141.830 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.512 local terms energy: -90.847598 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -14.457 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -142.170041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.170041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.170041 (E_RNA) where: Base-Base interactions energy: -49.941 where: short stacking energy: -45.987 Base-Backbone interact. energy: -1.297 local terms energy: -90.931430 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -145.621720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.621720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.621720 (E_RNA) where: Base-Base interactions energy: -68.049 where: short stacking energy: -40.625 Base-Backbone interact. energy: 0.792 local terms energy: -78.365117 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -127.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.562648 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -46.698 Base-Backbone interact. energy: 3.685 local terms energy: -81.207048 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -383.039196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.039196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.039196 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -112.883 Base-Backbone interact. energy: -0.307 local terms energy: -136.046391 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -32.824 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -397.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419578 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.521 local terms energy: -130.581672 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -332.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995274 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -109.991 Base-Backbone interact. energy: -1.211 local terms energy: -131.691660 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -364.494310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.494310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494310 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -110.844 Base-Backbone interact. energy: -1.599 local terms energy: -127.600607 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -32.372 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -297.769069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.769069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.769069 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.185 local terms energy: -107.039576 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -342.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961377 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.382 local terms energy: -111.820691 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -212.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.763060 (E_RNA) where: Base-Base interactions energy: -124.741 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.649 local terms energy: -87.372962 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -13.622 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -160.494306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.494306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.494306 (E_RNA) where: Base-Base interactions energy: -79.105 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.351 local terms energy: -81.038113 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -157.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.185978 (E_RNA) where: Base-Base interactions energy: -81.722 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.360 local terms energy: -75.103656 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.936 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -114.045671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045671 (E_RNA) where: Base-Base interactions energy: -31.540 where: short stacking energy: -30.131 Base-Backbone interact. energy: -0.345 local terms energy: -82.160635 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -383.189205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.189205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.189205 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.693 local terms energy: -126.141546 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -387.653714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.653714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.653714 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.137 local terms energy: -133.986495 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -339.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890940 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.744 local terms energy: -111.017243 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.197 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -334.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208691 (E_RNA) where: Base-Base interactions energy: -209.247 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.015 local terms energy: -124.945917 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -349.388603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.388603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.388603 (E_RNA) where: Base-Base interactions energy: -220.054 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.347 local terms energy: -128.987964 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.086 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -311.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.630910 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -94.399 Base-Backbone interact. energy: 0.836 local terms energy: -118.010990 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -175.505853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.505853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.505853 (E_RNA) where: Base-Base interactions energy: -99.693 where: short stacking energy: -55.976 Base-Backbone interact. energy: 0.732 local terms energy: -76.545267 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -155.718118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.718118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.718118 (E_RNA) where: Base-Base interactions energy: -76.495 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.696 local terms energy: -78.527143 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -147.372702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.372702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.372702 (E_RNA) where: Base-Base interactions energy: -65.764 where: short stacking energy: -59.764 Base-Backbone interact. energy: -1.013 local terms energy: -80.595200 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -121.297838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297838 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -39.213 Base-Backbone interact. energy: -0.586 local terms energy: -75.017772 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -392.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844045 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.105 local terms energy: -135.658245 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -374.133347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133347 (E_RNA) where: Base-Base interactions energy: -248.736 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.201 local terms energy: -125.195768 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -367.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444758 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -107.581 Base-Backbone interact. energy: 0.008 local terms energy: -128.630994 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -372.593875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.593875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.593875 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -105.328 Base-Backbone interact. energy: 0.418 local terms energy: -119.758666 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -322.689445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.689445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689445 (E_RNA) where: Base-Base interactions energy: -195.696 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.001 local terms energy: -126.992677 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -32.854 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -289.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294442 (E_RNA) where: Base-Base interactions energy: -182.961 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.494 local terms energy: -105.839902 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.231 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -165.714026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.714026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.714026 (E_RNA) where: Base-Base interactions energy: -78.127 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.358 local terms energy: -87.229090 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -142.014279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014279 (E_RNA) where: Base-Base interactions energy: -53.440 where: short stacking energy: -45.090 Base-Backbone interact. energy: -1.603 local terms energy: -86.971697 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -126.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.161526 (E_RNA) where: Base-Base interactions energy: -55.601 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.729 local terms energy: -69.830682 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -126.367379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.367379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.367379 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -34.224 Base-Backbone interact. energy: 0.804 local terms energy: -79.578325 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 5.984 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -386.474791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.474791 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -119.817 Base-Backbone interact. energy: -1.256 local terms energy: -133.544932 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.650 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -394.502091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.502091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.502091 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.471 local terms energy: -132.943211 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -32.533 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -370.612601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612601 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -112.905 Base-Backbone interact. energy: -1.189 local terms energy: -130.083384 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -372.525534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.525534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.525534 (E_RNA) where: Base-Base interactions energy: -253.638 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.384 local terms energy: -118.504151 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -316.352823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.352823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.352823 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -106.633 Base-Backbone interact. energy: 3.371 local terms energy: -107.500428 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -295.370033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.370033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.370033 (E_RNA) where: Base-Base interactions energy: -192.876 where: short stacking energy: -87.701 Base-Backbone interact. energy: 0.076 local terms energy: -102.570258 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -152.371884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.371884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.371884 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.299 local terms energy: -86.509053 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -7.139 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -144.064070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.064070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.064070 (E_RNA) where: Base-Base interactions energy: -56.807 where: short stacking energy: -39.214 Base-Backbone interact. energy: 0.569 local terms energy: -87.826890 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -128.879899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.879899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.879899 (E_RNA) where: Base-Base interactions energy: -47.097 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.122 local terms energy: -81.660854 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -122.413398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.413398 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.257 local terms energy: -76.218760 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -398.561316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.561316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.561316 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -126.498 Base-Backbone interact. energy: 3.024 local terms energy: -138.803028 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.937 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -372.722852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.722852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.722852 (E_RNA) where: Base-Base interactions energy: -249.934 where: short stacking energy: -122.423 Base-Backbone interact. energy: -1.276 local terms energy: -121.512558 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -372.475981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.475981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.475981 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.374 local terms energy: -121.914403 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -353.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.554955 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.080 local terms energy: -117.102576 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -325.281433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281433 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.069 local terms energy: -113.999730 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -22.412 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -296.593693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.593693 (E_RNA) where: Base-Base interactions energy: -183.302 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.690 local terms energy: -112.602253 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -159.679144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.679144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.679144 (E_RNA) where: Base-Base interactions energy: -87.108 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.607 local terms energy: -71.964324 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -2.864 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -146.125542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.125542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.125542 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.851 local terms energy: -87.176011 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -143.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.162855 (E_RNA) where: Base-Base interactions energy: -57.512 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.047 local terms energy: -85.603178 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -117.926110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.926110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.926110 (E_RNA) where: Base-Base interactions energy: -51.335 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.889 local terms energy: -65.701658 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -384.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288153 (E_RNA) where: Base-Base interactions energy: -245.659 where: short stacking energy: -119.051 Base-Backbone interact. energy: -1.145 local terms energy: -137.484761 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -379.733161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733161 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -115.295 Base-Backbone interact. energy: -1.922 local terms energy: -121.171779 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -32.229 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -372.667609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667609 (E_RNA) where: Base-Base interactions energy: -253.342 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.281 local terms energy: -119.044488 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -30.947 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -347.226608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226608 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.725 local terms energy: -122.502928 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -32.254 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -324.374090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.374090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.374090 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -105.325 Base-Backbone interact. energy: -1.449 local terms energy: -108.934626 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -30.684 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -304.145299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.145299 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.170 local terms energy: -108.448738 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -140.756891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.756891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.756891 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.354 local terms energy: -90.847979 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -3.524 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -156.862833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.862833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.862833 (E_RNA) where: Base-Base interactions energy: -67.980 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.191 local terms energy: -88.692066 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -122.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018101 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -39.873 Base-Backbone interact. energy: 0.108 local terms energy: -80.618668 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -136.863332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.863332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863332 (E_RNA) where: Base-Base interactions energy: -60.261 where: short stacking energy: -51.551 Base-Backbone interact. energy: 0.953 local terms energy: -77.555088 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -393.817831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.817831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.817831 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -117.617 Base-Backbone interact. energy: -1.897 local terms energy: -141.859786 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -384.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.032841 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.685 local terms energy: -133.786348 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.299 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -371.322920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.322920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.322920 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.429 local terms energy: -124.410629 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.598 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -336.721846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.721846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721846 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.191 local terms energy: -112.574510 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -28.784 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -301.212480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212480 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.058 local terms energy: -119.631301 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -271.214073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.214073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.214073 (E_RNA) where: Base-Base interactions energy: -169.506 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.144 local terms energy: -101.563871 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -154.991796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.991796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991796 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.280 local terms energy: -88.640696 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -138.317193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.317193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.317193 (E_RNA) where: Base-Base interactions energy: -52.733 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.222 local terms energy: -85.362726 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -129.204044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.204044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.204044 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.479 local terms energy: -86.418510 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -123.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.690496 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -40.396 Base-Backbone interact. energy: 0.784 local terms energy: -79.824844 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.784394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784394 (E_RNA) where: Base-Base interactions energy: -254.183 where: short stacking energy: -127.129 Base-Backbone interact. energy: -3.517 local terms energy: -135.084435 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -400.972328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.972328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.972328 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.478 local terms energy: -141.009140 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.157 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -362.160193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.160193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.160193 (E_RNA) where: Base-Base interactions energy: -240.062 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.224 local terms energy: -121.874175 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -361.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.502075 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.430 local terms energy: -126.463471 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -28.541 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -281.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.431110 (E_RNA) where: Base-Base interactions energy: -174.565 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.446 local terms energy: -106.420097 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -306.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.322825 (E_RNA) where: Base-Base interactions energy: -193.992 where: short stacking energy: -96.974 Base-Backbone interact. energy: -1.005 local terms energy: -111.326389 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -152.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.081329 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.076 local terms energy: -85.348685 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -138.652142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.652142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.652142 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -50.571 Base-Backbone interact. energy: -1.168 local terms energy: -81.442443 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -6.894 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -126.618322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.618322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.618322 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -36.602 Base-Backbone interact. energy: -0.588 local terms energy: -86.720791 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -8.890 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -116.529054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.529054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.529054 (E_RNA) where: Base-Base interactions energy: -55.704 where: short stacking energy: -47.525 Base-Backbone interact. energy: 1.129 local terms energy: -61.953449 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -1.951 tors. eta vs tors. theta energy: -5.288 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -395.484902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.484902 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.511 local terms energy: -135.648492 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -387.397793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.397793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.397793 (E_RNA) where: Base-Base interactions energy: -261.846 where: short stacking energy: -131.701 Base-Backbone interact. energy: 0.166 local terms energy: -125.718176 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -365.428867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428867 (E_RNA) where: Base-Base interactions energy: -240.270 where: short stacking energy: -108.119 Base-Backbone interact. energy: -0.068 local terms energy: -125.091267 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -34.391 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -355.330724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.330724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330724 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.559 local terms energy: -123.380447 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -304.225530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.225530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.225530 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -102.159 Base-Backbone interact. energy: 0.275 local terms energy: -111.434111 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -288.598723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.598723 (E_RNA) where: Base-Base interactions energy: -172.739 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.914 local terms energy: -114.945478 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -20.542 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -138.952342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.952342 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.526 local terms energy: -73.090156 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -136.632238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.632238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.632238 (E_RNA) where: Base-Base interactions energy: -56.676 where: short stacking energy: -41.142 Base-Backbone interact. energy: -1.398 local terms energy: -78.557497 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -128.390344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.390344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.390344 (E_RNA) where: Base-Base interactions energy: -55.203 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.925 local terms energy: -72.262441 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -120.645572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.645572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.645572 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.000 local terms energy: -77.116465 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -390.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996345 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.316 local terms energy: -125.548205 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -378.750475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750475 (E_RNA) where: Base-Base interactions energy: -245.823 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.855 local terms energy: -132.072361 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -363.886468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.886468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.886468 (E_RNA) where: Base-Base interactions energy: -236.696 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.502 local terms energy: -126.688546 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.603 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -345.524543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.524543 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -100.381 Base-Backbone interact. energy: -1.136 local terms energy: -120.167624 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -27.408 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -310.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447062 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -96.230 Base-Backbone interact. energy: -1.467 local terms energy: -111.713536 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -302.275001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.275001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.275001 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.155 local terms energy: -114.811354 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -154.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.345812 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -58.055 Base-Backbone interact. energy: 2.981 local terms energy: -87.684440 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -13.484 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -137.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.198475 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.814 local terms energy: -77.866093 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -7.850 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -131.903385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.903385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.903385 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -39.277 Base-Backbone interact. energy: -0.312 local terms energy: -86.848254 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -124.951365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.951365 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.189 local terms energy: -74.496110 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -390.470953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.470953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470953 (E_RNA) where: Base-Base interactions energy: -270.838 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.936 local terms energy: -118.696372 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -376.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945925 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -110.605 Base-Backbone interact. energy: -2.345 local terms energy: -128.997943 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.936 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -376.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639819 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.332 local terms energy: -123.717871 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -364.232535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.232535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232535 (E_RNA) where: Base-Base interactions energy: -243.173 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.776 local terms energy: -120.283421 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -317.986175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.986175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.986175 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.018 local terms energy: -117.470158 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.175 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -308.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605536 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -115.493 Base-Backbone interact. energy: 0.920 local terms energy: -119.762120 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -143.973771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.973771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.973771 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.221 local terms energy: -86.517025 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -4.386 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -139.443672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.443672 (E_RNA) where: Base-Base interactions energy: -57.039 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.406 local terms energy: -81.998817 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -121.726408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.726408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.726408 (E_RNA) where: Base-Base interactions energy: -51.119 where: short stacking energy: -42.063 Base-Backbone interact. energy: 0.158 local terms energy: -70.765554 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -126.176159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176159 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.082 local terms energy: -74.245473 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -394.242036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.242036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.242036 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -126.986 Base-Backbone interact. energy: -1.123 local terms energy: -131.707263 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -31.862 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: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -393.456528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456528 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.589 local terms energy: -128.810654 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -385.262694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262694 (E_RNA) where: Base-Base interactions energy: -256.887 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.252 local terms energy: -128.123898 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -353.404107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404107 (E_RNA) where: Base-Base interactions energy: -237.941 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.013 local terms energy: -115.450742 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -320.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.415980 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -114.138 Base-Backbone interact. energy: -1.413 local terms energy: -125.801052 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.190 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -311.566155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566155 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.982 local terms energy: -117.130901 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -20.250 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -183.525356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.525356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.525356 (E_RNA) where: Base-Base interactions energy: -86.196 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.185 local terms energy: -97.144639 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -14.320 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -149.800733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.800733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.800733 (E_RNA) where: Base-Base interactions energy: -68.167 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.135 local terms energy: -81.499190 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -129.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.141545 (E_RNA) where: Base-Base interactions energy: -45.917 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.323 local terms energy: -82.901401 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -127.036712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036712 (E_RNA) where: Base-Base interactions energy: -58.865 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.161 local terms energy: -68.010272 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -390.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.494514 (E_RNA) where: Base-Base interactions energy: -260.683 where: short stacking energy: -120.703 Base-Backbone interact. energy: -0.206 local terms energy: -129.605075 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -29.399 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -392.103563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.103563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.103563 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -114.043 Base-Backbone interact. energy: -1.333 local terms energy: -136.263953 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -371.298640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.298640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298640 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.391 local terms energy: -131.575001 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -31.268 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -366.116115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.116115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.116115 (E_RNA) where: Base-Base interactions energy: -238.949 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.742 local terms energy: -126.424586 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -33.288 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -320.716223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.716223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.716223 (E_RNA) where: Base-Base interactions energy: -195.874 where: short stacking energy: -107.550 Base-Backbone interact. energy: -1.210 local terms energy: -123.632136 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -321.267411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.267411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.267411 (E_RNA) where: Base-Base interactions energy: -221.994 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.888 local terms energy: -98.385082 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -23.415 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -213.750611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750611 (E_RNA) where: Base-Base interactions energy: -119.652 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.114 local terms energy: -93.984731 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -139.680447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680447 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.269 local terms energy: -88.654117 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -131.358334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358334 (E_RNA) where: Base-Base interactions energy: -52.000 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.479 local terms energy: -78.879557 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -116.568284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.568284 (E_RNA) where: Base-Base interactions energy: -48.983 where: short stacking energy: -37.376 Base-Backbone interact. energy: 1.329 local terms energy: -68.913528 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: 5.073 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -384.331745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.331745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.331745 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -108.891 Base-Backbone interact. energy: -1.414 local terms energy: -126.304875 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -387.189080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.189080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.189080 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.897 local terms energy: -126.520736 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -367.742521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.742521 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.049 local terms energy: -127.903192 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -33.500 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: 406 Temperature: 1.050000 Total energy: -366.141211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.141211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.141211 (E_RNA) where: Base-Base interactions energy: -239.646 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.894 local terms energy: -125.601848 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -318.869878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.869878 (E_RNA) where: Base-Base interactions energy: -203.933 where: short stacking energy: -112.917 Base-Backbone interact. energy: -1.122 local terms energy: -113.814590 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -314.205433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.205433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.205433 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.374 local terms energy: -111.025315 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -152.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.975243 (E_RNA) where: Base-Base interactions energy: -50.838 where: short stacking energy: -46.039 Base-Backbone interact. energy: 1.000 local terms energy: -103.137715 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -195.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.390370 (E_RNA) where: Base-Base interactions energy: -103.015 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.695 local terms energy: -91.680455 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -138.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.656641 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.171 local terms energy: -85.074895 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -122.004602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.004602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.004602 (E_RNA) where: Base-Base interactions energy: -62.675 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.492 local terms energy: -58.837480 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -4.625 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -396.830028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.830028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.830028 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -129.968 Base-Backbone interact. energy: -1.443 local terms energy: -131.957358 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -377.108118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.108118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.108118 (E_RNA) where: Base-Base interactions energy: -245.659 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.085 local terms energy: -131.364777 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.665 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -377.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982767 (E_RNA) where: Base-Base interactions energy: -249.876 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.212 local terms energy: -127.894808 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -371.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.688607 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.185 local terms energy: -128.895280 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -316.134314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.134314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.134314 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -98.750 Base-Backbone interact. energy: 0.391 local terms energy: -123.070870 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -308.705386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705386 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.436 local terms energy: -105.134045 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -147.465656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.465656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.465656 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -57.880 Base-Backbone interact. energy: 0.125 local terms energy: -89.505664 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -161.319943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.319943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.319943 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.615 local terms energy: -87.220619 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 0.804 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -123.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.244802 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.251 local terms energy: -65.405188 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -2.566 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -128.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147610 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -39.277 Base-Backbone interact. energy: -0.299 local terms energy: -81.163266 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.484 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -396.150594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.150594 (E_RNA) where: Base-Base interactions energy: -262.837 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.776 local terms energy: -132.537540 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.016 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -376.240688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240688 (E_RNA) where: Base-Base interactions energy: -245.992 where: short stacking energy: -125.108 Base-Backbone interact. energy: -3.188 local terms energy: -127.060695 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.654 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -383.003004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.003004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.003004 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.173 local terms energy: -127.643692 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -32.996 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -359.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.838127 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.152 local terms energy: -121.396202 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -33.086 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -307.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.385104 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -103.784 Base-Backbone interact. energy: -2.726 local terms energy: -109.459793 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -10.915 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -274.151781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.151781 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.237 local terms energy: -89.740322 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -24.513 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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -177.712032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.712032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.712032 (E_RNA) where: Base-Base interactions energy: -85.153 where: short stacking energy: -58.956 Base-Backbone interact. energy: -0.568 local terms energy: -91.990811 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -136.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.878112 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -39.008 Base-Backbone interact. energy: -0.202 local terms energy: -90.325673 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -138.427358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.427358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.427358 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -59.476 Base-Backbone interact. energy: -0.196 local terms energy: -72.191912 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -117.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.927588 (E_RNA) where: Base-Base interactions energy: -49.835 where: short stacking energy: -35.868 Base-Backbone interact. energy: 0.302 local terms energy: -68.394124 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -400.132317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.132317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.132317 (E_RNA) where: Base-Base interactions energy: -268.455 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.886 local terms energy: -130.791290 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.477 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -399.026246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.026246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.026246 (E_RNA) where: Base-Base interactions energy: -271.379 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.578 local terms energy: -127.068636 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.761 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -371.976197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.976197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.976197 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -124.068 Base-Backbone interact. energy: 0.659 local terms energy: -126.773124 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -358.898671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.898671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.898671 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -108.433 Base-Backbone interact. energy: 0.590 local terms energy: -110.931231 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -301.771871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.771871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.771871 (E_RNA) where: Base-Base interactions energy: -187.317 where: short stacking energy: -88.642 Base-Backbone interact. energy: -1.885 local terms energy: -112.569882 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -253.222837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.222837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.222837 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.299 local terms energy: -94.754416 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -145.157201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.157201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.157201 (E_RNA) where: Base-Base interactions energy: -54.195 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.140 local terms energy: -90.821833 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -142.906032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.906032 (E_RNA) where: Base-Base interactions energy: -44.905 where: short stacking energy: -42.386 Base-Backbone interact. energy: -0.291 local terms energy: -97.709223 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -120.186819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.186819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.186819 (E_RNA) where: Base-Base interactions energy: -60.472 where: short stacking energy: -55.897 Base-Backbone interact. energy: 0.031 local terms energy: -59.745372 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: 8.182 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -125.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.615642 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -39.111 Base-Backbone interact. energy: 0.434 local terms energy: -85.399198 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -400.842653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.842653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.842653 (E_RNA) where: Base-Base interactions energy: -268.389 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.379 local terms energy: -132.074574 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -387.868764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.868764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.868764 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.066 local terms energy: -133.668867 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -380.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.189555 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.347 local terms energy: -123.308301 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.878 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -358.058413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.058413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058413 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.106 local terms energy: -117.877249 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -29.463 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: 410 Temperature: 1.100000 Total energy: -295.877525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.877525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.877525 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.080 local terms energy: -105.613079 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -295.567575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.567575 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -87.993 Base-Backbone interact. energy: 0.039 local terms energy: -105.842064 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -144.207881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.207881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.207881 (E_RNA) where: Base-Base interactions energy: -56.513 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.186 local terms energy: -87.508268 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -2.575 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -138.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.830096 (E_RNA) where: Base-Base interactions energy: -54.549 where: short stacking energy: -46.956 Base-Backbone interact. energy: -0.872 local terms energy: -83.408556 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -145.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.150065 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -32.191 Base-Backbone interact. energy: -1.306 local terms energy: -71.765640 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: 2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -117.994370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.994370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.994370 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.381 local terms energy: -66.955931 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: 6.979 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -391.570439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.570439 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -122.340 Base-Backbone interact. energy: -0.876 local terms energy: -127.059330 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.985 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -393.340628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.340628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.340628 (E_RNA) where: Base-Base interactions energy: -258.910 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.716 local terms energy: -133.714177 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -387.479900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.479900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.479900 (E_RNA) where: Base-Base interactions energy: -261.746 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.822 local terms energy: -124.912215 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -33.117 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -359.335147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.335147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.335147 (E_RNA) where: Base-Base interactions energy: -228.956 where: short stacking energy: -105.737 Base-Backbone interact. energy: 0.302 local terms energy: -130.680993 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -31.800 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -302.974440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974440 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.015 local terms energy: -118.740704 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -283.574505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.574505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.574505 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.208 local terms energy: -107.032614 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -150.806363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.806363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.806363 (E_RNA) where: Base-Base interactions energy: -71.814 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.339 local terms energy: -78.652508 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -5.243 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -134.443763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.443763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.443763 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -56.758 Base-Backbone interact. energy: 0.413 local terms energy: -73.048759 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -136.344962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.344962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.344962 (E_RNA) where: Base-Base interactions energy: -58.114 where: short stacking energy: -51.125 Base-Backbone interact. energy: 0.977 local terms energy: -79.207637 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -129.547247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.547247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.547247 (E_RNA) where: Base-Base interactions energy: -48.567 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.112 local terms energy: -80.868591 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -399.825816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.825816 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -101.794 Base-Backbone interact. energy: -1.756 local terms energy: -130.034625 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -34.714 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -395.987310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.987310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.987310 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.351 local terms energy: -135.376732 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -33.373 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -370.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311469 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.230 local terms energy: -132.058519 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -29.276 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -359.093010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.093010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.093010 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -112.841 Base-Backbone interact. energy: -1.539 local terms energy: -121.751340 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -289.865890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.865890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.865890 (E_RNA) where: Base-Base interactions energy: -179.572 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.167 local terms energy: -110.126544 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -310.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252471 (E_RNA) where: Base-Base interactions energy: -204.535 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.090 local terms energy: -105.627358 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -150.411819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.411819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.411819 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -44.148 Base-Backbone interact. energy: -0.953 local terms energy: -80.341367 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -143.249889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.249889 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -50.283 Base-Backbone interact. energy: -0.775 local terms energy: -88.643615 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -135.791311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.791311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.791311 (E_RNA) where: Base-Base interactions energy: -49.494 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.686 local terms energy: -85.610989 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -130.003463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.003463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.003463 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.562 local terms energy: -78.782961 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -15.922 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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -404.132638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.132638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132638 (E_RNA) where: Base-Base interactions energy: -270.229 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.105 local terms energy: -133.798843 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -34.402 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -387.962844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.962844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.962844 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -126.754 Base-Backbone interact. energy: -1.117 local terms energy: -124.298231 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -372.271786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.271786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.271786 (E_RNA) where: Base-Base interactions energy: -235.997 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.022 local terms energy: -136.252506 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -348.320153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.320153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.320153 (E_RNA) where: Base-Base interactions energy: -228.677 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.615 local terms energy: -119.028636 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -297.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.180512 (E_RNA) where: Base-Base interactions energy: -179.036 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.242 local terms energy: -117.902558 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -295.059946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059946 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.596 local terms energy: -107.262375 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -130.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.525582 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.189 local terms energy: -80.632271 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -134.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076009 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -48.796 Base-Backbone interact. energy: 1.766 local terms energy: -81.829746 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -6.575 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -121.469135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.469135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.469135 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.521 local terms energy: -66.850005 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -0.297 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -127.364807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.364807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.364807 (E_RNA) where: Base-Base interactions energy: -49.948 where: short stacking energy: -48.019 Base-Backbone interact. energy: -0.270 local terms energy: -77.147113 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -398.175261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.175261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175261 (E_RNA) where: Base-Base interactions energy: -267.393 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.373 local terms energy: -130.409417 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.708 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -397.023364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.023364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023364 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.716 local terms energy: -128.311919 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -356.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645682 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.281 local terms energy: -125.656871 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -30.079 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -368.645901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.645901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645901 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.104 local terms energy: -122.867544 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -33.847 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -317.008849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.008849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.008849 (E_RNA) where: Base-Base interactions energy: -184.439 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.034 local terms energy: -132.535688 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -28.448 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -296.928116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.928116 (E_RNA) where: Base-Base interactions energy: -185.335 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.009 local terms energy: -111.584139 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -145.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.546095 (E_RNA) where: Base-Base interactions energy: -63.519 where: short stacking energy: -47.861 Base-Backbone interact. energy: -0.992 local terms energy: -81.035098 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -135.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.302013 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.222 local terms energy: -85.215950 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -135.441335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.441335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.441335 (E_RNA) where: Base-Base interactions energy: -53.346 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.098 local terms energy: -81.997242 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -127.752966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.752966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.752966 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -55.404 Base-Backbone interact. energy: 0.226 local terms energy: -70.596260 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -410.179367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.179367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179367 (E_RNA) where: Base-Base interactions energy: -272.019 where: short stacking energy: -128.597 Base-Backbone interact. energy: -1.108 local terms energy: -137.052459 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -370.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.047622 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -103.810 Base-Backbone interact. energy: -1.380 local terms energy: -128.645862 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -369.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081849 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -114.044 Base-Backbone interact. energy: -2.149 local terms energy: -133.624591 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -352.872554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.872554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.872554 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.002 local terms energy: -134.990711 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -298.063886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.063886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.063886 (E_RNA) where: Base-Base interactions energy: -183.669 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.577 local terms energy: -113.817820 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -25.126 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: 415 Temperature: 1.150000 Total energy: -296.124417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.124417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.124417 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -93.836 Base-Backbone interact. energy: -1.367 local terms energy: -108.077847 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.570 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -148.555563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.555563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.555563 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -41.064 Base-Backbone interact. energy: -0.784 local terms energy: -85.019067 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -5.330 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -141.991258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.991258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.991258 (E_RNA) where: Base-Base interactions energy: -54.454 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.654 local terms energy: -86.884151 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -5.995 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -144.334112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.334112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.334112 (E_RNA) where: Base-Base interactions energy: -57.306 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.754 local terms energy: -86.273868 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -138.192712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.192712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.192712 (E_RNA) where: Base-Base interactions energy: -60.196 where: short stacking energy: -44.995 Base-Backbone interact. energy: 0.290 local terms energy: -78.285747 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -403.284157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.284157 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -122.814 Base-Backbone interact. energy: -0.967 local terms energy: -128.289037 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -35.429 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -377.731796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731796 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.177 local terms energy: -121.273833 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.647 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -372.187757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.187757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.187757 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.269 local terms energy: -125.404786 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -359.187523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187523 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -111.133 Base-Backbone interact. energy: -1.062 local terms energy: -124.903326 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -315.668461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.668461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668461 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -93.730 Base-Backbone interact. energy: -0.638 local terms energy: -113.757978 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -300.520424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.520424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.520424 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -96.714 Base-Backbone interact. energy: -1.601 local terms energy: -112.973451 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -164.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.718138 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.203 local terms energy: -95.434637 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -9.577 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -151.701479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.701479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.701479 (E_RNA) where: Base-Base interactions energy: -57.108 where: short stacking energy: -45.817 Base-Backbone interact. energy: -0.268 local terms energy: -94.325474 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -122.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.724848 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.439 local terms energy: -73.825002 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -127.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.868088 (E_RNA) where: Base-Base interactions energy: -49.609 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.270 local terms energy: -77.988843 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.276 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -377.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764796 (E_RNA) where: Base-Base interactions energy: -253.095 where: short stacking energy: -120.768 Base-Backbone interact. energy: -1.776 local terms energy: -122.893150 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -385.816898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816898 (E_RNA) where: Base-Base interactions energy: -266.054 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.875 local terms energy: -118.887930 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -378.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.417455 (E_RNA) where: Base-Base interactions energy: -253.293 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.331 local terms energy: -123.793620 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -355.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934429 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -94.328 Base-Backbone interact. energy: 0.570 local terms energy: -127.537967 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -299.529597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.529597 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -100.555 Base-Backbone interact. energy: 0.302 local terms energy: -106.003813 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -302.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.706329 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.021 local terms energy: -110.647228 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -27.345 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -134.545233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.545233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.545233 (E_RNA) where: Base-Base interactions energy: -51.349 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.588 local terms energy: -82.608308 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -17.470 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -144.899953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.899953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.899953 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.454 local terms energy: -84.339991 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -127.042695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.042695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.042695 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -36.763 Base-Backbone interact. energy: 0.442 local terms energy: -79.452555 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -8.588 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -141.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.255421 (E_RNA) where: Base-Base interactions energy: -61.585 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.050 local terms energy: -79.620458 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -4.931 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -383.045460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.045460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.045460 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.172 local terms energy: -123.359297 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -35.899 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: 418 Temperature: 0.950000 Total energy: -387.959988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.959988 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -117.870 Base-Backbone interact. energy: 0.530 local terms energy: -128.269956 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -380.001511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001511 (E_RNA) where: Base-Base interactions energy: -251.235 where: short stacking energy: -125.392 Base-Backbone interact. energy: -1.462 local terms energy: -127.303976 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -33.123 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -357.976946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976946 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.158 local terms energy: -122.567086 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -305.682754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.682754 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -96.541 Base-Backbone interact. energy: -0.342 local terms energy: -112.389981 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -29.028 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -291.504024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.504024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.504024 (E_RNA) where: Base-Base interactions energy: -178.940 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.125 local terms energy: -112.438943 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -135.691926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.691926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.691926 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -51.699 Base-Backbone interact. energy: 0.505 local terms energy: -83.081349 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -145.397301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.397301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.397301 (E_RNA) where: Base-Base interactions energy: -82.999 where: short stacking energy: -47.187 Base-Backbone interact. energy: 1.974 local terms energy: -64.372213 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -132.970693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.970693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.970693 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.186 local terms energy: -84.171896 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -118.567163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567163 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -48.209 Base-Backbone interact. energy: 4.083 local terms energy: -73.264415 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -385.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.261341 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.205 local terms energy: -130.449234 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -385.284473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.284473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.284473 (E_RNA) where: Base-Base interactions energy: -246.854 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.095 local terms energy: -138.336043 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -357.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.456304 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.229 local terms energy: -119.244389 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -359.141741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.141741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.141741 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.601 local terms energy: -128.898305 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -309.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756635 (E_RNA) where: Base-Base interactions energy: -196.485 where: short stacking energy: -98.908 Base-Backbone interact. energy: 1.448 local terms energy: -114.719849 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -22.391 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -299.801854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.801854 (E_RNA) where: Base-Base interactions energy: -202.295 where: short stacking energy: -87.719 Base-Backbone interact. energy: -2.281 local terms energy: -95.225747 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -20.350 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -144.568013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.568013 (E_RNA) where: Base-Base interactions energy: -60.324 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.693 local terms energy: -83.551598 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -135.345119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.345119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.345119 (E_RNA) where: Base-Base interactions energy: -57.907 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.526 local terms energy: -76.911741 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -7.212 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -153.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.703101 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.485 local terms energy: -87.662051 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.817 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -117.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.664318 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -43.010 Base-Backbone interact. energy: 0.940 local terms energy: -74.061459 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -385.877194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.877194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.877194 (E_RNA) where: Base-Base interactions energy: -251.723 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.536 local terms energy: -133.618622 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.208 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -382.902990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.902990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.902990 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.197 local terms energy: -130.165788 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -360.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810978 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -97.942 Base-Backbone interact. energy: 0.629 local terms energy: -125.885457 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.560 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -366.856058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856058 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.785 local terms energy: -121.358869 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -323.577572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.577572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.577572 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.305 local terms energy: -107.472969 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -288.921234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921234 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.151 local terms energy: -112.594873 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -15.749 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -131.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.477797 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -44.177 Base-Backbone interact. energy: -0.445 local terms energy: -86.856516 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -19.899 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -135.813189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.813189 (E_RNA) where: Base-Base interactions energy: -52.871 where: short stacking energy: -33.500 Base-Backbone interact. energy: 0.259 local terms energy: -83.201983 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -10.978 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -128.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.749682 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -42.527 Base-Backbone interact. energy: 2.177 local terms energy: -65.498351 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: 6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -127.616297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.616297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.616297 (E_RNA) where: Base-Base interactions energy: -55.937 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.961 local terms energy: -70.718108 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -8.401 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -393.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.160137 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -124.092 Base-Backbone interact. energy: -0.244 local terms energy: -134.326291 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -396.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703126 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -123.364 Base-Backbone interact. energy: -1.249 local terms energy: -132.548236 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -370.844830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844830 (E_RNA) where: Base-Base interactions energy: -248.883 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.053 local terms energy: -121.908680 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -357.242782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.242782 (E_RNA) where: Base-Base interactions energy: -240.577 where: short stacking energy: -109.709 Base-Backbone interact. energy: -1.274 local terms energy: -115.391649 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -319.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.506159 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.746 local terms energy: -110.951311 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -301.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.773209 (E_RNA) where: Base-Base interactions energy: -182.436 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.398 local terms energy: -118.938822 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.478 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -155.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.715921 (E_RNA) where: Base-Base interactions energy: -78.494 where: short stacking energy: -59.217 Base-Backbone interact. energy: -1.093 local terms energy: -76.129127 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -169.745927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.745927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.745927 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.187 local terms energy: -97.220771 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -139.540335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.540335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.540335 (E_RNA) where: Base-Base interactions energy: -53.191 where: short stacking energy: -40.750 Base-Backbone interact. energy: -0.792 local terms energy: -85.557120 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -19.852 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -112.967823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.967823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.967823 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -34.931 Base-Backbone interact. energy: 0.564 local terms energy: -78.247962 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -392.558141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558141 (E_RNA) where: Base-Base interactions energy: -261.768 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.286 local terms energy: -130.504459 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -387.552294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552294 (E_RNA) where: Base-Base interactions energy: -255.212 where: short stacking energy: -117.436 Base-Backbone interact. energy: 0.509 local terms energy: -132.849187 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -32.136 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -364.308808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.308808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.308808 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.957 local terms energy: -125.768640 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -32.345 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -350.761190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761190 (E_RNA) where: Base-Base interactions energy: -235.004 where: short stacking energy: -96.285 Base-Backbone interact. energy: -1.383 local terms energy: -114.373833 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -382.923885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.923885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923885 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -120.236 Base-Backbone interact. energy: 0.200 local terms energy: -128.965980 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -291.539868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.539868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539868 (E_RNA) where: Base-Base interactions energy: -178.409 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.103 local terms energy: -113.027861 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -193.473094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473094 (E_RNA) where: Base-Base interactions energy: -95.261 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.140 local terms energy: -98.072581 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -14.431 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -152.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.992838 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.580 local terms energy: -83.117499 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -147.268772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.268772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268772 (E_RNA) where: Base-Base interactions energy: -62.927 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.719 local terms energy: -83.622494 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -118.087095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.087095 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -46.767 Base-Backbone interact. energy: -1.386 local terms energy: -69.921142 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -411.871287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.871287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.871287 (E_RNA) where: Base-Base interactions energy: -281.619 where: short stacking energy: -131.906 Base-Backbone interact. energy: -2.167 local terms energy: -128.085332 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -371.435036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.435036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.435036 (E_RNA) where: Base-Base interactions energy: -243.953 where: short stacking energy: -121.367 Base-Backbone interact. energy: -1.161 local terms energy: -126.321215 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -372.351366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.351366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.351366 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.943 local terms energy: -131.721787 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -390.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186390 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -121.485 Base-Backbone interact. energy: 0.200 local terms energy: -131.524286 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -357.932684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.932684 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -110.931 Base-Backbone interact. energy: 0.023 local terms energy: -118.671672 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -33.502 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -272.635875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.635875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.635875 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.701 local terms energy: -104.235663 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -151.867264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.867264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867264 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.353 local terms energy: -94.391835 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -130.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.923150 (E_RNA) where: Base-Base interactions energy: -59.332 where: short stacking energy: -41.804 Base-Backbone interact. energy: 0.378 local terms energy: -71.969645 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -154.902766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.902766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.902766 (E_RNA) where: Base-Base interactions energy: -76.089 where: short stacking energy: -62.242 Base-Backbone interact. energy: -0.261 local terms energy: -78.553250 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -112.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.072067 (E_RNA) where: Base-Base interactions energy: -55.081 where: short stacking energy: -31.975 Base-Backbone interact. energy: 1.027 local terms energy: -58.018131 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -4.587 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -378.484182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484182 (E_RNA) where: Base-Base interactions energy: -237.626 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.756 local terms energy: -140.101726 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -392.528681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.528681 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.435 local terms energy: -129.077887 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -368.904390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.904390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.904390 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -113.350 Base-Backbone interact. energy: -1.097 local terms energy: -123.397528 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -393.599632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.599632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.599632 (E_RNA) where: Base-Base interactions energy: -263.070 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.427 local terms energy: -130.102629 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -34.823 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -334.719597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.719597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.719597 (E_RNA) where: Base-Base interactions energy: -216.849 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.230 local terms energy: -117.640169 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -272.518494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.518494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.518494 (E_RNA) where: Base-Base interactions energy: -158.925 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.446 local terms energy: -113.147679 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -155.568813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.568813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.568813 (E_RNA) where: Base-Base interactions energy: -61.982 where: short stacking energy: -55.232 Base-Backbone interact. energy: 0.101 local terms energy: -93.687528 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -143.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765298 (E_RNA) where: Base-Base interactions energy: -54.757 where: short stacking energy: -49.018 Base-Backbone interact. energy: 1.241 local terms energy: -90.249433 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -126.406597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.406597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.406597 (E_RNA) where: Base-Base interactions energy: -53.090 where: short stacking energy: -46.130 Base-Backbone interact. energy: 0.255 local terms energy: -73.570996 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -128.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.747507 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.487 local terms energy: -70.487971 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -374.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515973 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.111 local terms energy: -122.533520 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -402.471057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471057 (E_RNA) where: Base-Base interactions energy: -275.463 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.306 local terms energy: -126.702613 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -375.060879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.060879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.060879 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.171 local terms energy: -134.812613 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -399.054362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.054362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054362 (E_RNA) where: Base-Base interactions energy: -264.056 where: short stacking energy: -125.150 Base-Backbone interact. energy: -1.566 local terms energy: -133.432319 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -41.554 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -350.903029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903029 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.940 local terms energy: -102.277034 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -27.942 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -297.374141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.374141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.374141 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.452 local terms energy: -120.080095 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -155.358144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.358144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.358144 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -52.392 Base-Backbone interact. energy: 1.047 local terms energy: -74.177570 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -140.224116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.224116 (E_RNA) where: Base-Base interactions energy: -56.719 where: short stacking energy: -56.719 Base-Backbone interact. energy: -0.264 local terms energy: -83.240964 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -125.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.108255 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.048 local terms energy: -77.482590 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -147.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.178568 (E_RNA) where: Base-Base interactions energy: -65.187 where: short stacking energy: -50.813 Base-Backbone interact. energy: -2.174 local terms energy: -79.816703 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -408.606920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.606920 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.632 local terms energy: -138.826963 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -36.853 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -371.977901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.977901 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -106.380 Base-Backbone interact. energy: -1.572 local terms energy: -134.269838 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.745 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -399.746037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.746037 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.619 local terms energy: -127.489337 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -39.638 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -362.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.335515 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.996 local terms energy: -124.418927 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -355.349754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.349754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.349754 (E_RNA) where: Base-Base interactions energy: -245.643 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.799 local terms energy: -108.908027 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -30.741 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: 426 Temperature: 1.150000 Total energy: -299.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.126275 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.012 local terms energy: -104.059011 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -31.359 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: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -157.106453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.106453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.106453 (E_RNA) where: Base-Base interactions energy: -59.334 where: short stacking energy: -52.994 Base-Backbone interact. energy: 3.008 local terms energy: -100.780293 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -141.525857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.525857 (E_RNA) where: Base-Base interactions energy: -64.852 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.576 local terms energy: -76.098601 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -124.812416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812416 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.435 local terms energy: -62.968554 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: 6.686 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -128.317120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.317120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.317120 (E_RNA) where: Base-Base interactions energy: -61.651 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.889 local terms energy: -65.777616 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -405.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370401 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -123.625 Base-Backbone interact. energy: -1.151 local terms energy: -134.838958 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -409.450965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.450965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450965 (E_RNA) where: Base-Base interactions energy: -271.804 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.311 local terms energy: -137.335108 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -364.931127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.931127 (E_RNA) where: Base-Base interactions energy: -240.462 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.066 local terms energy: -124.403109 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.641 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -346.623067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.623067 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.613 local terms energy: -117.092535 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -366.765461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.765461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.765461 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -108.546 Base-Backbone interact. energy: 0.538 local terms energy: -121.416534 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -302.187476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.187476 (E_RNA) where: Base-Base interactions energy: -182.339 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.822 local terms energy: -119.026825 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -172.981241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.981241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.981241 (E_RNA) where: Base-Base interactions energy: -92.348 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.195 local terms energy: -80.438268 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -166.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.951437 (E_RNA) where: Base-Base interactions energy: -90.153 where: short stacking energy: -53.092 Base-Backbone interact. energy: 0.489 local terms energy: -77.287619 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -5.445 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -130.106762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.106762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.106762 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -52.575 Base-Backbone interact. energy: -0.221 local terms energy: -69.639960 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -118.996058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.996058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.996058 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -44.436 Base-Backbone interact. energy: 0.108 local terms energy: -74.667499 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -397.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.352405 (E_RNA) where: Base-Base interactions energy: -268.720 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.270 local terms energy: -128.362314 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -32.761 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -408.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.775737 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.291 local terms energy: -136.213883 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.373 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -368.994675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.994675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994675 (E_RNA) where: Base-Base interactions energy: -244.030 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.748 local terms energy: -124.217336 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -340.658711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.658711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.658711 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.547 local terms energy: -122.441633 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -29.019 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -309.403145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.403145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403145 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.729 local terms energy: -111.698473 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -354.997539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.997539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.997539 (E_RNA) where: Base-Base interactions energy: -243.406 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.575 local terms energy: -111.016945 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -26.014 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -139.983340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.983340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.983340 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.169 local terms energy: -80.091385 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -133.194722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.194722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.194722 (E_RNA) where: Base-Base interactions energy: -53.821 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.310 local terms energy: -79.064259 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -123.959417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.959417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.959417 (E_RNA) where: Base-Base interactions energy: -46.948 where: short stacking energy: -36.265 Base-Backbone interact. energy: 0.191 local terms energy: -77.202758 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: 1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.009455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.009455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.009455 (E_RNA) where: Base-Base interactions energy: -54.034 where: short stacking energy: -52.102 Base-Backbone interact. energy: -0.105 local terms energy: -75.870863 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -392.077731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.077731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.077731 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.232 local terms energy: -121.471287 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -410.345169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.345169 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.004 local terms energy: -130.028719 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -379.306044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.306044 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -126.367 Base-Backbone interact. energy: 0.045 local terms energy: -128.177276 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.659 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -346.197358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.197358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197358 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -123.074 Base-Backbone interact. energy: 0.018 local terms energy: -133.233376 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -341.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.744977 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.087 local terms energy: -112.980418 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -28.144 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -342.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.001379 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.929 local terms energy: -111.041863 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -144.916200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.916200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.916200 (E_RNA) where: Base-Base interactions energy: -53.955 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.185 local terms energy: -90.776246 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -138.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.613369 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -46.490 Base-Backbone interact. energy: -1.292 local terms energy: -80.671280 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -12.407 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -132.962677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.962677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.962677 (E_RNA) where: Base-Base interactions energy: -57.512 where: short stacking energy: -43.502 Base-Backbone interact. energy: 0.153 local terms energy: -75.602825 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -113.092929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.092929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.092929 (E_RNA) where: Base-Base interactions energy: -55.937 where: short stacking energy: -41.182 Base-Backbone interact. energy: -0.112 local terms energy: -57.043761 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -3.112 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -425.326295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326295 (E_RNA) where: Base-Base interactions energy: -286.733 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.053 local terms energy: -138.540438 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.657 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -387.593395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.593395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.593395 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.204 local terms energy: -128.714109 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -368.946543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.946543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.946543 (E_RNA) where: Base-Base interactions energy: -237.174 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.601 local terms energy: -131.172190 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.409 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -343.762868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.762868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.762868 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.209 local terms energy: -121.762087 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -340.992173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.992173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.992173 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.604 local terms energy: -108.835206 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -319.846436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.846436 (E_RNA) where: Base-Base interactions energy: -220.545 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.670 local terms energy: -98.631685 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -143.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.261875 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.316 local terms energy: -78.265082 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -155.372282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.372282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.372282 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.926 local terms energy: -86.431864 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -124.435301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.435301 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -41.969 Base-Backbone interact. energy: -0.455 local terms energy: -82.340320 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -123.115597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.115597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.115597 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.123 local terms energy: -76.134748 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -0.878 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -419.474435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.474435 (E_RNA) where: Base-Base interactions energy: -281.389 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.042 local terms energy: -138.043642 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.182 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -376.573882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.573882 (E_RNA) where: Base-Base interactions energy: -247.801 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.624 local terms energy: -128.148811 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -375.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.937658 (E_RNA) where: Base-Base interactions energy: -243.426 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.892 local terms energy: -131.620148 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -318.150754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.150754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.150754 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.006 local terms energy: -128.934877 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.551 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -345.774220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.774220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774220 (E_RNA) where: Base-Base interactions energy: -223.509 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.088 local terms energy: -122.177478 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -321.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.819792 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -101.622 Base-Backbone interact. energy: -1.249 local terms energy: -100.454578 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -143.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.908576 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.721 local terms energy: -83.909912 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -135.072641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.072641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.072641 (E_RNA) where: Base-Base interactions energy: -43.376 where: short stacking energy: -35.927 Base-Backbone interact. energy: -0.442 local terms energy: -91.254795 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -124.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727804 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.642 local terms energy: -73.027445 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -128.662317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662317 (E_RNA) where: Base-Base interactions energy: -59.060 where: short stacking energy: -45.783 Base-Backbone interact. energy: 0.709 local terms energy: -70.312037 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -11.716 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -413.201320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.201320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.201320 (E_RNA) where: Base-Base interactions energy: -266.898 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.244 local terms energy: -146.058893 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -378.575855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.575855 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.656 local terms energy: -135.497552 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -386.476231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476231 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.339 local terms energy: -134.452804 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.724 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -322.312206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.312206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312206 (E_RNA) where: Base-Base interactions energy: -200.168 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.444 local terms energy: -121.700103 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -376.424349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.424349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.424349 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -107.259 Base-Backbone interact. energy: -0.340 local terms energy: -132.085410 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -344.382885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382885 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.138 local terms energy: -115.878749 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -147.897848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.897848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.897848 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -43.537 Base-Backbone interact. energy: -0.321 local terms energy: -84.139025 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -137.584566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.584566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.584566 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.421 local terms energy: -80.861625 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -3.953 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -140.999412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.999412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.999412 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -41.657 Base-Backbone interact. energy: -0.235 local terms energy: -99.107273 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -127.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.664535 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -40.142 Base-Backbone interact. energy: -0.319 local terms energy: -79.626328 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -424.873732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.873732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873732 (E_RNA) where: Base-Base interactions energy: -284.472 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.003 local terms energy: -140.398680 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -373.811481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.811481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.811481 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.956 local terms energy: -121.310558 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -374.184089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184089 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.206 local terms energy: -122.950224 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -359.796856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796856 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.409 local terms energy: -110.461226 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -33.109 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -301.023986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.023986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.023986 (E_RNA) where: Base-Base interactions energy: -200.314 where: short stacking energy: -93.649 Base-Backbone interact. energy: -1.720 local terms energy: -98.990365 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -335.866580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.866580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.866580 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.042 local terms energy: -118.414398 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -142.562752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.562752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.562752 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -45.639 Base-Backbone interact. energy: -0.652 local terms energy: -90.993907 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -138.182498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.182498 (E_RNA) where: Base-Base interactions energy: -55.739 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.325 local terms energy: -82.118126 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -145.585719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.585719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.585719 (E_RNA) where: Base-Base interactions energy: -65.635 where: short stacking energy: -61.967 Base-Backbone interact. energy: 2.550 local terms energy: -82.500679 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -145.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595131 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.505 local terms energy: -81.860770 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -418.506434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.506434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.506434 (E_RNA) where: Base-Base interactions energy: -283.263 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.280 local terms energy: -134.962915 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -378.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.655275 (E_RNA) where: Base-Base interactions energy: -248.803 where: short stacking energy: -108.015 Base-Backbone interact. energy: -1.256 local terms energy: -128.595870 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -32.346 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -385.388864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388864 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -121.651 Base-Backbone interact. energy: 0.423 local terms energy: -132.213028 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -363.784753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.784753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.784753 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.934 local terms energy: -130.501478 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -334.080445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080445 (E_RNA) where: Base-Base interactions energy: -219.320 where: short stacking energy: -89.108 Base-Backbone interact. energy: 0.574 local terms energy: -115.334303 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -314.903443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.903443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903443 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.735 local terms energy: -113.751981 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -24.646 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -151.565301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.565301 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -61.841 Base-Backbone interact. energy: 0.953 local terms energy: -83.133428 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -130.044303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.044303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.044303 (E_RNA) where: Base-Base interactions energy: -50.214 where: short stacking energy: -37.007 Base-Backbone interact. energy: -0.974 local terms energy: -78.857063 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -131.949048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949048 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.098 local terms energy: -73.116574 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -112.450524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.450524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.450524 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -32.960 Base-Backbone interact. energy: -0.201 local terms energy: -78.695721 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -414.569859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.569859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.569859 (E_RNA) where: Base-Base interactions energy: -279.641 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.097 local terms energy: -134.832301 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.584864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.584864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.584864 (E_RNA) where: Base-Base interactions energy: -258.723 where: short stacking energy: -125.666 Base-Backbone interact. energy: -1.926 local terms energy: -126.935123 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -34.806 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -362.558542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558542 (E_RNA) where: Base-Base interactions energy: -233.838 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.392 local terms energy: -128.328685 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -352.599727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.599727 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -115.639 Base-Backbone interact. energy: -1.195 local terms energy: -115.012539 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -322.464322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.464322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.464322 (E_RNA) where: Base-Base interactions energy: -206.510 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.108 local terms energy: -115.845708 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -316.257612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257612 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -101.470 Base-Backbone interact. energy: -1.204 local terms energy: -109.112343 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -146.783395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.783395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.783395 (E_RNA) where: Base-Base interactions energy: -60.844 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.122 local terms energy: -85.817302 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -11.839 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -138.256584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.256584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.256584 (E_RNA) where: Base-Base interactions energy: -52.417 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.324 local terms energy: -85.515294 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -10.554 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -113.663036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.663036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.663036 (E_RNA) where: Base-Base interactions energy: -36.076 where: short stacking energy: -35.788 Base-Backbone interact. energy: -0.826 local terms energy: -76.761146 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: 6.984 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -122.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.246301 (E_RNA) where: Base-Base interactions energy: -46.682 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.855 local terms energy: -74.709212 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.604 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -422.101325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.101325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.101325 (E_RNA) where: Base-Base interactions energy: -280.739 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.400 local terms energy: -140.961637 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -40.990 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -406.725780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.725780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.725780 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.921 local terms energy: -140.122268 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -372.620009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.620009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.620009 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.127 local terms energy: -132.622769 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -37.625 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -366.067496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.067496 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -107.995 Base-Backbone interact. energy: -1.000 local terms energy: -121.330603 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -30.722 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -325.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542640 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -108.565 Base-Backbone interact. energy: 1.145 local terms energy: -125.851214 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -272.516764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.516764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.516764 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.417 local terms energy: -114.330169 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -23.385 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -142.944430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.944430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.944430 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.541 local terms energy: -84.738931 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -0.926 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -134.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.057478 (E_RNA) where: Base-Base interactions energy: -63.116 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.332 local terms energy: -70.609773 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -132.027755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.027755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.027755 (E_RNA) where: Base-Base interactions energy: -56.499 where: short stacking energy: -43.234 Base-Backbone interact. energy: -1.516 local terms energy: -74.012746 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -118.787167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.787167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.787167 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.007 local terms energy: -77.326364 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.869 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -421.358142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.358142 (E_RNA) where: Base-Base interactions energy: -281.393 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.788 local terms energy: -139.177676 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -41.492 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -375.948222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948222 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -114.109 Base-Backbone interact. energy: -0.494 local terms energy: -132.391141 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -35.187 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -376.102446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.102446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102446 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.317 local terms energy: -124.991777 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.064 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -352.826961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.826961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.826961 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.632 local terms energy: -121.636685 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.808 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -320.630155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.630155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.630155 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.207 local terms energy: -114.466744 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -303.605195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.605195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.605195 (E_RNA) where: Base-Base interactions energy: -199.780 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.037 local terms energy: -103.788033 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -161.265162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.265162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.265162 (E_RNA) where: Base-Base interactions energy: -69.896 where: short stacking energy: -50.917 Base-Backbone interact. energy: 0.766 local terms energy: -92.135063 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -141.882037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.882037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.882037 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -54.206 Base-Backbone interact. energy: 3.033 local terms energy: -84.501150 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -132.811778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811778 (E_RNA) where: Base-Base interactions energy: -43.038 where: short stacking energy: -41.484 Base-Backbone interact. energy: -0.605 local terms energy: -89.168771 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -1.558 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -116.574217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574217 (E_RNA) where: Base-Base interactions energy: -41.008 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.326 local terms energy: -75.240986 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -421.543370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.543370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.543370 (E_RNA) where: Base-Base interactions energy: -279.644 where: short stacking energy: -140.081 Base-Backbone interact. energy: -1.410 local terms energy: -140.489736 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.135 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: 438 Temperature: 0.950000 Total energy: -391.418415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.418415 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -114.323 Base-Backbone interact. energy: -0.280 local terms energy: -133.988048 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -33.600 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -368.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.831688 (E_RNA) where: Base-Base interactions energy: -240.183 where: short stacking energy: -112.781 Base-Backbone interact. energy: 0.082 local terms energy: -128.731533 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -375.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684015 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.393 local terms energy: -119.241757 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -317.580293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580293 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.955 local terms energy: -111.863690 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -335.074178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.074178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.074178 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -100.825 Base-Backbone interact. energy: 1.313 local terms energy: -105.956899 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -154.153313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.153313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.153313 (E_RNA) where: Base-Base interactions energy: -65.224 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.088 local terms energy: -88.841558 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -141.214666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.214666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.214666 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.433 local terms energy: -88.503372 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -11.953 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -130.102513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.102513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.102513 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -49.327 Base-Backbone interact. energy: -0.548 local terms energy: -73.361719 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -118.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.205744 (E_RNA) where: Base-Base interactions energy: -43.236 where: short stacking energy: -37.168 Base-Backbone interact. energy: 0.760 local terms energy: -75.730016 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -1.878 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -425.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.327859 (E_RNA) where: Base-Base interactions energy: -279.785 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.201 local terms energy: -145.341713 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -372.618878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.618878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618878 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.674 local terms energy: -127.044687 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -379.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.055700 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -114.588 Base-Backbone interact. energy: -2.240 local terms energy: -125.930772 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -391.942633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.942633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.942633 (E_RNA) where: Base-Base interactions energy: -271.003 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.726 local terms energy: -120.214347 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -313.969110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.969110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.969110 (E_RNA) where: Base-Base interactions energy: -202.260 where: short stacking energy: -100.287 Base-Backbone interact. energy: 1.310 local terms energy: -113.018760 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -348.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844263 (E_RNA) where: Base-Base interactions energy: -219.446 where: short stacking energy: -97.446 Base-Backbone interact. energy: -3.520 local terms energy: -125.878319 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.083 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -148.521878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.521878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.521878 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.230 local terms energy: -82.828634 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.343 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -161.751782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.751782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.751782 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.217 local terms energy: -83.849089 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -136.609509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.609509 (E_RNA) where: Base-Base interactions energy: -48.207 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.938 local terms energy: -87.464624 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -120.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.372166 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -32.580 Base-Backbone interact. energy: -1.140 local terms energy: -86.751673 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -1.944 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -390.305974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.305974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.305974 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -123.139 Base-Backbone interact. energy: -1.426 local terms energy: -132.224833 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.696 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -414.621700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.621700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621700 (E_RNA) where: Base-Base interactions energy: -276.865 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.977 local terms energy: -136.779328 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -371.250796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.250796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.250796 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -111.720 Base-Backbone interact. energy: -1.883 local terms energy: -124.091094 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -360.844802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.844802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844802 (E_RNA) where: Base-Base interactions energy: -243.855 where: short stacking energy: -114.783 Base-Backbone interact. energy: -2.090 local terms energy: -114.899590 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -30.172 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -310.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.916397 (E_RNA) where: Base-Base interactions energy: -196.127 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.282 local terms energy: -114.507469 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -27.940 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: 440 Temperature: 1.150000 Total energy: -340.426685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.426685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.426685 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.088 local terms energy: -121.308809 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -175.440027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.440027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.440027 (E_RNA) where: Base-Base interactions energy: -80.672 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.469 local terms energy: -94.298738 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -132.022776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.022776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.022776 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.236 local terms energy: -80.482359 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -138.080999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.080999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.080999 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -46.924 Base-Backbone interact. energy: -0.546 local terms energy: -90.611517 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -125.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.235659 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -35.869 Base-Backbone interact. energy: 1.957 local terms energy: -82.039944 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -386.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.662599 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.482 local terms energy: -138.891285 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -396.790097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790097 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.243 local terms energy: -124.695331 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -411.815569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815569 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.001 local terms energy: -144.959099 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -355.706123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.706123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.706123 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -111.096 Base-Backbone interact. energy: 0.421 local terms energy: -120.312239 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -32.750 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -308.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959259 (E_RNA) where: Base-Base interactions energy: -205.260 where: short stacking energy: -90.862 Base-Backbone interact. energy: 0.585 local terms energy: -104.284880 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -302.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.384210 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.599 local terms energy: -107.007385 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -145.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.417848 (E_RNA) where: Base-Base interactions energy: -57.511 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.247 local terms energy: -87.660813 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -8.938 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -144.836881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.836881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.836881 (E_RNA) where: Base-Base interactions energy: -64.639 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.233 local terms energy: -79.964845 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.123 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -129.494438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.494438 (E_RNA) where: Base-Base interactions energy: -59.615 where: short stacking energy: -47.927 Base-Backbone interact. energy: 1.096 local terms energy: -70.975366 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.418 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -134.575989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575989 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.917 local terms energy: -68.765749 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.638 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -398.891044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.891044 (E_RNA) where: Base-Base interactions energy: -274.021 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.960 local terms energy: -123.910476 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -31.516 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -380.096890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096890 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -121.802 Base-Backbone interact. energy: 0.058 local terms energy: -128.911946 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -415.112618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.112618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.112618 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.619 local terms energy: -138.500599 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -359.128726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128726 (E_RNA) where: Base-Base interactions energy: -239.932 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.134 local terms energy: -119.062842 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.484 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -304.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.213476 (E_RNA) where: Base-Base interactions energy: -184.777 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.326 local terms energy: -119.110469 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -334.561884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.561884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.561884 (E_RNA) where: Base-Base interactions energy: -223.510 where: short stacking energy: -103.762 Base-Backbone interact. energy: 0.179 local terms energy: -111.230962 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -26.819 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -141.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.328939 (E_RNA) where: Base-Base interactions energy: -65.796 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.597 local terms energy: -74.936720 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -137.607085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.607085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.607085 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -46.855 Base-Backbone interact. energy: 0.269 local terms energy: -91.020886 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -125.695229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.695229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.695229 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -40.440 Base-Backbone interact. energy: -1.198 local terms energy: -82.641681 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -129.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.315795 (E_RNA) where: Base-Base interactions energy: -53.291 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.442 local terms energy: -75.582751 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -385.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.809047 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.293 local terms energy: -135.841380 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -417.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.572499 (E_RNA) where: Base-Base interactions energy: -272.566 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.003 local terms energy: -145.003181 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -41.368 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -366.009289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.009289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.009289 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.232 local terms energy: -125.572030 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -33.712 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -361.244400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.244400 (E_RNA) where: Base-Base interactions energy: -241.483 where: short stacking energy: -124.234 Base-Backbone interact. energy: 1.321 local terms energy: -121.082811 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -327.716588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.716588 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -124.489 Base-Backbone interact. energy: -0.122 local terms energy: -119.162810 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -317.255423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255423 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -93.164 Base-Backbone interact. energy: -1.183 local terms energy: -118.591810 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -150.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875783 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.140 local terms energy: -91.271388 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -150.569937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.569937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.569937 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -43.595 Base-Backbone interact. energy: 0.323 local terms energy: -86.507865 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -145.891827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.891827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.891827 (E_RNA) where: Base-Base interactions energy: -59.875 where: short stacking energy: -48.441 Base-Backbone interact. energy: -0.218 local terms energy: -85.799251 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -119.811733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.811733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.811733 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -45.800 Base-Backbone interact. energy: -1.268 local terms energy: -69.992207 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -9.878 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -424.005717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.005717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.005717 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.217 local terms energy: -149.602614 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -386.281520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.281520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.281520 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.798 local terms energy: -131.352450 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -392.394993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.394993 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -122.504 Base-Backbone interact. energy: 0.728 local terms energy: -128.564490 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -37.310 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -371.353824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.353824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.353824 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.525 local terms energy: -129.664202 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.010 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -340.109539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.109539 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.652 local terms energy: -124.095184 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -297.063469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.063469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.063469 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.304 local terms energy: -109.217910 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -22.803 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -135.162712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162712 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.342 local terms energy: -75.388576 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -140.146572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.146572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.146572 (E_RNA) where: Base-Base interactions energy: -41.336 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.548 local terms energy: -98.262156 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -135.930278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.930278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.930278 (E_RNA) where: Base-Base interactions energy: -52.198 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.216 local terms energy: -83.516079 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -122.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.698562 (E_RNA) where: Base-Base interactions energy: -47.004 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.154 local terms energy: -75.540635 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -411.936254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.936254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.936254 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.116 local terms energy: -135.670687 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -387.052640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.052640 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.471 local terms energy: -125.707190 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -377.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142753 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.941 local terms energy: -120.625045 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -370.227642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.227642 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.203 local terms energy: -120.813795 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -322.885034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.885034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885034 (E_RNA) where: Base-Base interactions energy: -217.296 where: short stacking energy: -103.348 Base-Backbone interact. energy: 0.114 local terms energy: -105.703402 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -324.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.167922 (E_RNA) where: Base-Base interactions energy: -202.916 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.238 local terms energy: -121.013621 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -33.426 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -151.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.608375 (E_RNA) where: Base-Base interactions energy: -65.531 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.334 local terms energy: -85.743414 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -9.149 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -142.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.453055 (E_RNA) where: Base-Base interactions energy: -61.175 where: short stacking energy: -57.463 Base-Backbone interact. energy: -2.861 local terms energy: -78.416925 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -11.163 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -135.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.561082 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.349 local terms energy: -79.410232 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -127.996370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.996370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996370 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -35.402 Base-Backbone interact. energy: 0.919 local terms energy: -88.846170 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -424.127682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.127682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.127682 (E_RNA) where: Base-Base interactions energy: -290.266 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.012 local terms energy: -133.849130 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -406.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.246005 (E_RNA) where: Base-Base interactions energy: -275.897 where: short stacking energy: -129.384 Base-Backbone interact. energy: 0.569 local terms energy: -130.917359 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -382.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.182248 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.466 local terms energy: -123.000689 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -363.127469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.127469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127469 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -103.733 Base-Backbone interact. energy: -1.572 local terms energy: -127.171196 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -309.933093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.933093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933093 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -108.856 Base-Backbone interact. energy: 0.349 local terms energy: -105.457984 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -293.514304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.514304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.514304 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -94.071 Base-Backbone interact. energy: -1.479 local terms energy: -101.742015 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -157.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.634984 (E_RNA) where: Base-Base interactions energy: -58.890 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.055 local terms energy: -98.690156 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -144.642026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.642026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.642026 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.735 local terms energy: -84.296587 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -132.947090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.947090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.947090 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -37.791 Base-Backbone interact. energy: 0.901 local terms energy: -90.382496 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -119.149817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149817 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -34.422 Base-Backbone interact. energy: -0.162 local terms energy: -73.500288 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 4.910 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -434.279597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.279597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.279597 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.709 local terms energy: -139.376376 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -397.961472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.961472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961472 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -113.960 Base-Backbone interact. energy: -1.277 local terms energy: -132.781795 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.073755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.073755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.073755 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.401 local terms energy: -126.790482 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.889 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.320315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320315 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -106.114 Base-Backbone interact. energy: -1.753 local terms energy: -116.917174 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -281.765657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.765657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.765657 (E_RNA) where: Base-Base interactions energy: -169.951 where: short stacking energy: -95.914 Base-Backbone interact. energy: 0.158 local terms energy: -111.972110 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -301.151924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.151924 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.000 local terms energy: -120.929549 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.708 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -164.315720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.315720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.315720 (E_RNA) where: Base-Base interactions energy: -72.946 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.284 local terms energy: -91.085324 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -9.555 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -141.155111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.155111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.155111 (E_RNA) where: Base-Base interactions energy: -62.721 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.576 local terms energy: -77.858152 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -135.368478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.368478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.368478 (E_RNA) where: Base-Base interactions energy: -52.190 where: short stacking energy: -45.465 Base-Backbone interact. energy: 0.244 local terms energy: -83.422768 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.424624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424624 (E_RNA) where: Base-Base interactions energy: -50.009 where: short stacking energy: -35.058 Base-Backbone interact. energy: -1.410 local terms energy: -71.005483 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -426.665469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.665469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.665469 (E_RNA) where: Base-Base interactions energy: -286.396 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.762 local terms energy: -139.507541 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -382.473621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.473621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.473621 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.358 local terms energy: -136.151747 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.420 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -385.369637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.369637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369637 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -114.125 Base-Backbone interact. energy: -1.607 local terms energy: -121.469158 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -347.176922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.176922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.176922 (E_RNA) where: Base-Base interactions energy: -230.672 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.730 local terms energy: -115.774701 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -26.636 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -283.411862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.411862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.411862 (E_RNA) where: Base-Base interactions energy: -173.264 where: short stacking energy: -94.503 Base-Backbone interact. energy: -1.011 local terms energy: -109.136268 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -20.803 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: 448 Temperature: 1.150000 Total energy: -289.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.562337 (E_RNA) where: Base-Base interactions energy: -185.956 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.460 local terms energy: -103.145811 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -139.628538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.628538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628538 (E_RNA) where: Base-Base interactions energy: -60.851 where: short stacking energy: -51.762 Base-Backbone interact. energy: 0.239 local terms energy: -79.016289 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -148.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.128120 (E_RNA) where: Base-Base interactions energy: -54.330 where: short stacking energy: -51.622 Base-Backbone interact. energy: -0.650 local terms energy: -93.147411 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -132.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.824387 (E_RNA) where: Base-Base interactions energy: -68.633 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.449 local terms energy: -63.742958 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -129.640483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.640483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.640483 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.756 local terms energy: -72.266945 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -2.911 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -421.680420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.680420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.680420 (E_RNA) where: Base-Base interactions energy: -285.791 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.912 local terms energy: -134.977415 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -383.876149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.876149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.876149 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -119.122 Base-Backbone interact. energy: -1.201 local terms energy: -121.802953 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -385.187797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187797 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -120.704 Base-Backbone interact. energy: -1.464 local terms energy: -134.149987 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -345.675095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.675095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.675095 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.577 local terms energy: -116.257302 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.662 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -287.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.859320 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -91.750 Base-Backbone interact. energy: 2.059 local terms energy: -107.974839 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -296.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.110323 (E_RNA) where: Base-Base interactions energy: -182.154 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.598 local terms energy: -113.358083 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -176.527077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.527077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.527077 (E_RNA) where: Base-Base interactions energy: -86.025 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.869 local terms energy: -89.633082 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -129.021912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.021912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.021912 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.263 local terms energy: -77.817223 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -119.718388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718388 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -24.990 Base-Backbone interact. energy: 0.275 local terms energy: -71.185302 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -129.161451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.161451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.161451 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.108 local terms energy: -82.146561 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -416.607292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.607292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.607292 (E_RNA) where: Base-Base interactions energy: -278.243 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.616 local terms energy: -137.748312 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -380.427662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.427662 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.796 local terms energy: -127.009505 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -375.386954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.386954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.386954 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.812 local terms energy: -116.129270 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -30.291 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -377.695219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.695219 (E_RNA) where: Base-Base interactions energy: -260.553 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.297 local terms energy: -116.844812 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.051 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -326.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.536123 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.003 local terms energy: -118.412721 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -278.240499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.240499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.240499 (E_RNA) where: Base-Base interactions energy: -170.317 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.284 local terms energy: -108.207154 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -19.916 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -168.939651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.939651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.939651 (E_RNA) where: Base-Base interactions energy: -85.444 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.341 local terms energy: -83.155359 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -152.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.778588 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -58.628 Base-Backbone interact. energy: -0.218 local terms energy: -90.866805 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -122.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.618477 (E_RNA) where: Base-Base interactions energy: -42.573 where: short stacking energy: -33.404 Base-Backbone interact. energy: 0.180 local terms energy: -80.225121 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -124.730526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.730526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.730526 (E_RNA) where: Base-Base interactions energy: -52.503 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.617 local terms energy: -71.610282 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 1.007 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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -427.581189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581189 (E_RNA) where: Base-Base interactions energy: -285.223 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.828 local terms energy: -141.530778 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -40.906 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: 451 Temperature: 0.950000 Total energy: -379.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219072 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.726 local terms energy: -128.790578 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -386.322770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.322770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322770 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.234 local terms energy: -124.170799 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -19.138 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -376.208325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.208325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.208325 (E_RNA) where: Base-Base interactions energy: -252.195 where: short stacking energy: -107.750 Base-Backbone interact. energy: -0.904 local terms energy: -123.109054 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.304 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -321.514600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.514600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514600 (E_RNA) where: Base-Base interactions energy: -193.083 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.128 local terms energy: -128.303223 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -29.139 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -249.309708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.309708 (E_RNA) where: Base-Base interactions energy: -140.093 where: short stacking energy: -76.456 Base-Backbone interact. energy: -1.085 local terms energy: -108.131611 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -164.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.003420 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.740 local terms energy: -98.776220 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -154.064773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.064773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064773 (E_RNA) where: Base-Base interactions energy: -65.521 where: short stacking energy: -46.854 Base-Backbone interact. energy: -0.672 local terms energy: -87.871115 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -119.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.300747 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.507 local terms energy: -75.925760 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -6.115 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -118.777026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.777026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.777026 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.559 local terms energy: -74.417347 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -9.985 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -427.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333373 (E_RNA) where: Base-Base interactions energy: -287.592 where: short stacking energy: -126.951 Base-Backbone interact. energy: -1.070 local terms energy: -138.670870 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.104 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -390.097236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.097236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.097236 (E_RNA) where: Base-Base interactions energy: -259.992 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.844 local terms energy: -129.261280 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -378.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716242 (E_RNA) where: Base-Base interactions energy: -245.712 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.486 local terms energy: -132.518206 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -366.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973247 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.760 local terms energy: -115.105257 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -305.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772435 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.247 local terms energy: -111.934540 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -240.728974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.728974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.728974 (E_RNA) where: Base-Base interactions energy: -140.800 where: short stacking energy: -79.546 Base-Backbone interact. energy: 0.785 local terms energy: -100.713637 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -20.679 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -140.376166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.376166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.376166 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -46.554 Base-Backbone interact. energy: 0.164 local terms energy: -75.025872 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -170.462898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.462898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.462898 (E_RNA) where: Base-Base interactions energy: -82.863 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.989 local terms energy: -86.610804 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -135.359868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.359868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.359868 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.836 local terms energy: -90.349687 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -122.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.683526 (E_RNA) where: Base-Base interactions energy: -44.413 where: short stacking energy: -37.242 Base-Backbone interact. energy: -1.330 local terms energy: -76.940472 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -419.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.483977 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.632 local terms energy: -136.353646 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -375.620502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.620502 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -121.708 Base-Backbone interact. energy: 0.519 local terms energy: -128.910999 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -32.544 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: 453 Temperature: 1.000000 Total energy: -381.554701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.554701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554701 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -126.848 Base-Backbone interact. energy: -2.617 local terms energy: -123.210018 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -358.823701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.823701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.823701 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -96.467 Base-Backbone interact. energy: -2.361 local terms energy: -121.774015 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.493 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -310.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687900 (E_RNA) where: Base-Base interactions energy: -204.923 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.191 local terms energy: -105.573839 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -252.503834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.503834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.503834 (E_RNA) where: Base-Base interactions energy: -142.795 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.220 local terms energy: -109.489446 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -16.889 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -165.940121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.940121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.940121 (E_RNA) where: Base-Base interactions energy: -67.391 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.186 local terms energy: -98.363740 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -5.902 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -177.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.844892 (E_RNA) where: Base-Base interactions energy: -82.183 where: short stacking energy: -48.819 Base-Backbone interact. energy: -0.169 local terms energy: -95.492550 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -116.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391264 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -45.305 Base-Backbone interact. energy: 0.848 local terms energy: -68.639455 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -129.189115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.189115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.189115 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -49.882 Base-Backbone interact. energy: 1.012 local terms energy: -80.836368 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -414.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.192248 (E_RNA) where: Base-Base interactions energy: -288.327 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.471 local terms energy: -125.393549 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.788 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -381.025848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.025848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025848 (E_RNA) where: Base-Base interactions energy: -250.774 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.918 local terms energy: -129.333502 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -374.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.291569 (E_RNA) where: Base-Base interactions energy: -247.948 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.433 local terms energy: -125.910485 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -31.524 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -336.199062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.199062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.199062 (E_RNA) where: Base-Base interactions energy: -217.726 where: short stacking energy: -95.586 Base-Backbone interact. energy: -1.479 local terms energy: -116.994281 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -283.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.991442 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -88.819 Base-Backbone interact. energy: -1.530 local terms energy: -97.571227 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -314.599259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.599259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.599259 (E_RNA) where: Base-Base interactions energy: -207.407 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.267 local terms energy: -106.925088 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -34.126 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -216.619749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619749 (E_RNA) where: Base-Base interactions energy: -119.614 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.326 local terms energy: -96.680083 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -157.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.342057 (E_RNA) where: Base-Base interactions energy: -73.510 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.188 local terms energy: -83.644182 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -124.609139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.609139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.609139 (E_RNA) where: Base-Base interactions energy: -46.768 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.362 local terms energy: -77.479419 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -121.127370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.127370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.127370 (E_RNA) where: Base-Base interactions energy: -44.229 where: short stacking energy: -41.404 Base-Backbone interact. energy: -1.498 local terms energy: -75.400579 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -421.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.502836 (E_RNA) where: Base-Base interactions energy: -280.406 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.002 local terms energy: -141.094849 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -385.596000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596000 (E_RNA) where: Base-Base interactions energy: -262.223 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.187 local terms energy: -123.186118 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -381.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.157340 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -112.934 Base-Backbone interact. energy: 1.982 local terms energy: -125.817145 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -361.331038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.331038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331038 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.699 local terms energy: -115.852441 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -305.122531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.122531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.122531 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.205 local terms energy: -107.454928 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -20.854 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -317.833787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.833787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.833787 (E_RNA) where: Base-Base interactions energy: -206.083 where: short stacking energy: -97.840 Base-Backbone interact. energy: -2.260 local terms energy: -109.491086 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -26.654 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -194.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.096052 (E_RNA) where: Base-Base interactions energy: -101.026 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.164 local terms energy: -92.905508 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -136.380924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.380924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.380924 (E_RNA) where: Base-Base interactions energy: -59.237 where: short stacking energy: -45.979 Base-Backbone interact. energy: -0.308 local terms energy: -76.836290 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -134.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.116008 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.423 local terms energy: -86.552785 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -112.687847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.687847 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -34.929 Base-Backbone interact. energy: -0.426 local terms energy: -76.047769 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -420.217928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.217928 (E_RNA) where: Base-Base interactions energy: -280.393 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.715 local terms energy: -139.110025 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -16.157 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -388.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.130290 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.058 local terms energy: -128.790934 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -33.921 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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -379.665589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.665589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.665589 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -121.145 Base-Backbone interact. energy: -0.013 local terms energy: -135.042715 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -35.757 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -362.902322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.902322 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.748 local terms energy: -127.910015 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -315.818824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.818824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.818824 (E_RNA) where: Base-Base interactions energy: -201.700 where: short stacking energy: -97.875 Base-Backbone interact. energy: 0.759 local terms energy: -114.877416 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -27.788 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -317.582071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.582071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.582071 (E_RNA) where: Base-Base interactions energy: -199.501 where: short stacking energy: -91.716 Base-Backbone interact. energy: 0.357 local terms energy: -118.437734 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -31.360 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -177.203823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.203823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.203823 (E_RNA) where: Base-Base interactions energy: -92.621 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.693 local terms energy: -83.889888 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -163.331028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.331028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.331028 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -57.521 Base-Backbone interact. energy: 0.023 local terms energy: -88.262132 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -148.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.715292 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -50.306 Base-Backbone interact. energy: -0.261 local terms energy: -85.763201 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -158.096875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096875 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.474 local terms energy: -74.587361 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.564 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -417.094178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.094178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094178 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.032 local terms energy: -145.378159 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -41.987 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: 457 Temperature: 0.950000 Total energy: -392.102595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.102595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.102595 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.572 local terms energy: -126.919624 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.181 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -374.121839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.121839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.121839 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.322 local terms energy: -130.460381 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -366.433487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.433487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433487 (E_RNA) where: Base-Base interactions energy: -248.500 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.326 local terms energy: -117.607067 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -323.174945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174945 (E_RNA) where: Base-Base interactions energy: -197.081 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.559 local terms energy: -125.534371 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -338.574760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.574760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.574760 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.094 local terms energy: -118.566508 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -32.108 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -144.635730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635730 (E_RNA) where: Base-Base interactions energy: -55.982 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.355 local terms energy: -88.299079 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -6.209 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -141.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.371531 (E_RNA) where: Base-Base interactions energy: -59.181 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.877 local terms energy: -81.313255 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -133.332433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.332433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.332433 (E_RNA) where: Base-Base interactions energy: -55.362 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.673 local terms energy: -77.297953 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -149.620634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.620634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.620634 (E_RNA) where: Base-Base interactions energy: -72.460 where: short stacking energy: -38.621 Base-Backbone interact. energy: -2.580 local terms energy: -74.579858 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -415.037310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.037310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.037310 (E_RNA) where: Base-Base interactions energy: -282.409 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.414 local terms energy: -132.214272 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -38.740 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -381.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.955852 (E_RNA) where: Base-Base interactions energy: -248.680 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.564 local terms energy: -132.711769 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -369.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293509 (E_RNA) where: Base-Base interactions energy: -243.796 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.517 local terms energy: -124.980370 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.849 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -367.207561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.207561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.207561 (E_RNA) where: Base-Base interactions energy: -244.926 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.721 local terms energy: -121.560833 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -329.666910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.666910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.666910 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -95.934 Base-Backbone interact. energy: -1.035 local terms energy: -112.300190 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -30.022 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: 458 Temperature: 1.150000 Total energy: -304.453703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.453703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.453703 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -111.560 Base-Backbone interact. energy: 1.101 local terms energy: -107.005689 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -154.761975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.761975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.761975 (E_RNA) where: Base-Base interactions energy: -67.830 where: short stacking energy: -55.688 Base-Backbone interact. energy: 1.755 local terms energy: -88.686912 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -132.884648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.884648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.884648 (E_RNA) where: Base-Base interactions energy: -62.132 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.300 local terms energy: -70.452513 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -132.519575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.519575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.519575 (E_RNA) where: Base-Base interactions energy: -53.751 where: short stacking energy: -44.165 Base-Backbone interact. energy: 2.154 local terms energy: -80.922762 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -116.415299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.415299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.415299 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -31.096 Base-Backbone interact. energy: 0.481 local terms energy: -76.762892 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -419.066298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.066298 (E_RNA) where: Base-Base interactions energy: -280.132 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.402 local terms energy: -138.531457 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.138 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -383.463628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463628 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -121.384 Base-Backbone interact. energy: -1.405 local terms energy: -120.544990 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -32.145 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -378.687973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.687973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687973 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.123 local terms energy: -127.842247 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.499 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -372.179719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.179719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.179719 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -115.159 Base-Backbone interact. energy: -1.737 local terms energy: -123.660982 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -261.319080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.319080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.319080 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.299 local terms energy: -96.662551 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.906 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -307.918864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.918864 (E_RNA) where: Base-Base interactions energy: -182.895 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.024 local terms energy: -124.999583 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.148 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -178.072323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.072323 (E_RNA) where: Base-Base interactions energy: -88.923 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.143 local terms energy: -89.006298 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -7.597 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -151.156004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.156004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.156004 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -62.853 Base-Backbone interact. energy: 0.507 local terms energy: -83.204905 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -122.606620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.606620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.606620 (E_RNA) where: Base-Base interactions energy: -52.853 where: short stacking energy: -41.399 Base-Backbone interact. energy: 0.817 local terms energy: -70.570620 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -7.015 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -123.353180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.353180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.353180 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.757 local terms energy: -73.130982 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -417.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.977015 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.450 local terms energy: -131.691301 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -38.881 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: 460 Temperature: 0.950000 Total energy: -392.755778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.755778 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -107.827 Base-Backbone interact. energy: -1.374 local terms energy: -125.432416 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.141 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -368.845407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845407 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -113.544 Base-Backbone interact. energy: -1.820 local terms energy: -113.798447 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.538 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -351.101332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.101332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.101332 (E_RNA) where: Base-Base interactions energy: -233.779 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.519 local terms energy: -116.804104 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -302.092300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.092300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.092300 (E_RNA) where: Base-Base interactions energy: -180.916 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.112 local terms energy: -121.064850 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -26.238 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: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -281.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.160213 (E_RNA) where: Base-Base interactions energy: -178.007 where: short stacking energy: -82.869 Base-Backbone interact. energy: -2.221 local terms energy: -100.932017 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -135.087447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.087447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.087447 (E_RNA) where: Base-Base interactions energy: -56.627 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.584 local terms energy: -77.876766 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -5.638 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -133.082333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.082333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.082333 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.443 local terms energy: -68.913779 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -137.289180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289180 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -55.209 Base-Backbone interact. energy: -0.980 local terms energy: -81.026455 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -116.634165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.634165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.634165 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -42.423 Base-Backbone interact. energy: 0.319 local terms energy: -71.828153 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -424.602353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.602353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.602353 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.229 local terms energy: -143.494204 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -42.120 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: 461 Temperature: 0.950000 Total energy: -368.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198682 (E_RNA) where: Base-Base interactions energy: -248.849 where: short stacking energy: -104.633 Base-Backbone interact. energy: -1.303 local terms energy: -118.046408 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -30.109 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -379.499945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.499945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.499945 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -114.301 Base-Backbone interact. energy: 2.069 local terms energy: -128.869860 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -358.776489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.776489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.776489 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -110.103 Base-Backbone interact. energy: 0.648 local terms energy: -112.574550 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -302.457104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457104 (E_RNA) where: Base-Base interactions energy: -186.349 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.276 local terms energy: -115.831357 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -255.795760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.795760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795760 (E_RNA) where: Base-Base interactions energy: -144.630 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.703 local terms energy: -110.462573 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -16.911 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -145.688853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.688853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.688853 (E_RNA) where: Base-Base interactions energy: -54.054 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.110 local terms energy: -91.524819 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -147.061339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.061339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.061339 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -63.288 Base-Backbone interact. energy: -0.875 local terms energy: -74.570052 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -143.765994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765994 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -55.982 Base-Backbone interact. energy: -1.027 local terms energy: -86.220800 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -116.684179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.684179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.684179 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.291 local terms energy: -67.907666 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -429.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.187288 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.001 local terms energy: -140.654586 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -368.188630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.188630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188630 (E_RNA) where: Base-Base interactions energy: -253.212 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.466 local terms energy: -114.510622 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -370.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.843398 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.317 local terms energy: -123.988384 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.030 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -375.004110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.004110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.004110 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.217 local terms energy: -123.132644 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -32.564 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -291.619109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.619109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.619109 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -96.603 Base-Backbone interact. energy: 0.572 local terms energy: -111.689794 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -240.293208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.293208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.293208 (E_RNA) where: Base-Base interactions energy: -139.565 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.615 local terms energy: -100.112947 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -159.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.665268 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.378 local terms energy: -95.775548 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -9.251 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -139.464628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.464628 (E_RNA) where: Base-Base interactions energy: -52.710 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.111 local terms energy: -86.643732 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -126.974142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974142 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.212 local terms energy: -78.532683 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -116.776605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.776605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.776605 (E_RNA) where: Base-Base interactions energy: -44.827 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.427 local terms energy: -71.522703 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: 4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -425.666348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.666348 (E_RNA) where: Base-Base interactions energy: -286.097 where: short stacking energy: -139.320 Base-Backbone interact. energy: -1.046 local terms energy: -138.523365 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -41.971 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -385.480587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.480587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.480587 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -123.577 Base-Backbone interact. energy: -1.058 local terms energy: -125.076367 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -35.787 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -367.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.516474 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -116.011 Base-Backbone interact. energy: -1.941 local terms energy: -121.650509 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -354.551781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.551781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551781 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.832 local terms energy: -117.863855 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -299.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.831649 (E_RNA) where: Base-Base interactions energy: -194.110 where: short stacking energy: -93.086 Base-Backbone interact. energy: 1.238 local terms energy: -106.959960 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -249.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.814264 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.192 local terms energy: -96.582485 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: -23.018 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -149.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.292260 (E_RNA) where: Base-Base interactions energy: -62.379 where: short stacking energy: -59.583 Base-Backbone interact. energy: 0.048 local terms energy: -86.960725 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -146.528632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.528632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.528632 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.043 local terms energy: -90.010620 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -126.498673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.498673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.498673 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -35.933 Base-Backbone interact. energy: 1.287 local terms energy: -79.811774 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -135.125921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.125921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.125921 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -43.262 Base-Backbone interact. energy: -0.047 local terms energy: -88.630604 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -424.886222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.886222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.886222 (E_RNA) where: Base-Base interactions energy: -282.006 where: short stacking energy: -135.151 Base-Backbone interact. energy: -1.092 local terms energy: -141.788670 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -384.442183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.442183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.442183 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -123.714 Base-Backbone interact. energy: 0.226 local terms energy: -131.967002 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -359.304562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.304562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.304562 (E_RNA) where: Base-Base interactions energy: -234.114 where: short stacking energy: -100.592 Base-Backbone interact. energy: -1.489 local terms energy: -123.701470 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -370.271537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.271537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271537 (E_RNA) where: Base-Base interactions energy: -250.238 where: short stacking energy: -123.454 Base-Backbone interact. energy: 0.439 local terms energy: -120.472410 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.784 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -310.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.484551 (E_RNA) where: Base-Base interactions energy: -187.140 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.240 local terms energy: -123.104845 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -225.088767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.088767 (E_RNA) where: Base-Base interactions energy: -132.557 where: short stacking energy: -74.377 Base-Backbone interact. energy: -1.739 local terms energy: -90.792499 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -150.620619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.620619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.620619 (E_RNA) where: Base-Base interactions energy: -62.614 where: short stacking energy: -62.614 Base-Backbone interact. energy: 3.630 local terms energy: -91.636121 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -126.223610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.223610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223610 (E_RNA) where: Base-Base interactions energy: -42.658 where: short stacking energy: -41.498 Base-Backbone interact. energy: 0.271 local terms energy: -83.836961 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -140.149452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.149452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.149452 (E_RNA) where: Base-Base interactions energy: -58.326 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.410 local terms energy: -81.413254 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -122.601263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.601263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.601263 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -33.134 Base-Backbone interact. energy: 3.291 local terms energy: -86.505669 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -411.312291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.312291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312291 (E_RNA) where: Base-Base interactions energy: -270.013 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.104 local terms energy: -141.195094 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -41.929 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -350.079314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079314 (E_RNA) where: Base-Base interactions energy: -222.039 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.501 local terms energy: -127.539508 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -29.198 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -379.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203604 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -125.493 Base-Backbone interact. energy: -0.802 local terms energy: -127.560641 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -358.580760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.580760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.580760 (E_RNA) where: Base-Base interactions energy: -237.535 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.417 local terms energy: -120.629494 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -322.474898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474898 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.098 local terms energy: -126.901009 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.993 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -248.803307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.803307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.803307 (E_RNA) where: Base-Base interactions energy: -141.472 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.157 local terms energy: -107.174002 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -183.654637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.654637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.654637 (E_RNA) where: Base-Base interactions energy: -80.399 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.100 local terms energy: -103.155673 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -138.534658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.534658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.534658 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -57.575 Base-Backbone interact. energy: -1.557 local terms energy: -79.402225 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -124.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.984350 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -43.089 Base-Backbone interact. energy: 0.823 local terms energy: -82.717815 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -146.268863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.268863 (E_RNA) where: Base-Base interactions energy: -74.677 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.185 local terms energy: -71.407343 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -412.807726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.807726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.807726 (E_RNA) where: Base-Base interactions energy: -275.679 where: short stacking energy: -129.965 Base-Backbone interact. energy: 0.714 local terms energy: -137.842680 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -360.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749614 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.201 local terms energy: -118.407606 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -368.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.952107 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.172 local terms energy: -135.805154 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.376 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -368.833765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.833765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.833765 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.255 local terms energy: -126.179817 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -16.472 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -312.258218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.258218 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.002 local terms energy: -119.163292 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -30.674 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -262.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.649086 (E_RNA) where: Base-Base interactions energy: -153.197 where: short stacking energy: -79.059 Base-Backbone interact. energy: -1.411 local terms energy: -108.041647 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -15.862 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -149.603927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.603927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.603927 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -58.970 Base-Backbone interact. energy: 0.954 local terms energy: -91.585731 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -149.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378799 (E_RNA) where: Base-Base interactions energy: -76.430 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.146 local terms energy: -72.802522 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -138.331277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.331277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.331277 (E_RNA) where: Base-Base interactions energy: -52.226 where: short stacking energy: -32.138 Base-Backbone interact. energy: 0.312 local terms energy: -86.417049 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -130.531981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.531981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.531981 (E_RNA) where: Base-Base interactions energy: -42.066 where: short stacking energy: -41.371 Base-Backbone interact. energy: 0.502 local terms energy: -88.967937 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -420.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.658182 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.632 local terms energy: -136.862718 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -383.073024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.073024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.073024 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -117.860 Base-Backbone interact. energy: 0.035 local terms energy: -127.944961 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -30.511 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -361.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764751 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.453 local terms energy: -123.381143 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -382.607260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.607260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607260 (E_RNA) where: Base-Base interactions energy: -253.347 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.156 local terms energy: -129.104015 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.243 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -311.528348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.528348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.528348 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.007 local terms energy: -116.430855 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.739 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -299.625390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.625390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.625390 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.298 local terms energy: -104.027511 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -161.464304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.464304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.464304 (E_RNA) where: Base-Base interactions energy: -68.819 where: short stacking energy: -40.733 Base-Backbone interact. energy: -1.037 local terms energy: -91.608557 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -142.885076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.885076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.885076 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.755 local terms energy: -81.195788 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -6.276 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -121.603781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.603781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603781 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -32.502 Base-Backbone interact. energy: -2.101 local terms energy: -76.285150 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -128.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.826859 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.496 local terms energy: -77.410634 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -428.768517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.768517 (E_RNA) where: Base-Base interactions energy: -288.726 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.850 local terms energy: -139.192519 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -40.762 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -373.620121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.620121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.620121 (E_RNA) where: Base-Base interactions energy: -256.628 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.312 local terms energy: -116.679938 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -10.178 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -389.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.939739 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.677 local terms energy: -140.516244 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.391 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -371.569868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569868 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -126.498 Base-Backbone interact. energy: 1.139 local terms energy: -129.462505 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -323.429390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.429390 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.544 local terms energy: -109.234264 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -290.678115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.678115 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.045 local terms energy: -113.820438 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -20.985 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -191.026936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.026936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026936 (E_RNA) where: Base-Base interactions energy: -98.399 where: short stacking energy: -71.754 Base-Backbone interact. energy: 0.808 local terms energy: -93.436510 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -138.149377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.149377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.149377 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -54.640 Base-Backbone interact. energy: -0.486 local terms energy: -74.836705 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -160.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.765047 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -50.482 Base-Backbone interact. energy: 1.595 local terms energy: -83.939923 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -119.049556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.049556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.049556 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -47.142 Base-Backbone interact. energy: -0.369 local terms energy: -65.239080 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: 4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -420.923985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923985 (E_RNA) where: Base-Base interactions energy: -284.436 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.576 local terms energy: -135.911652 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -392.197959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.197959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.197959 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -124.044 Base-Backbone interact. energy: 1.133 local terms energy: -126.131685 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -33.563 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: 469 Temperature: 1.000000 Total energy: -381.427524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.427524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427524 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.014 local terms energy: -120.905612 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -357.778524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.778524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.778524 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.289 local terms energy: -121.359014 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -32.967 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -320.089282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.089282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.089282 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.166 local terms energy: -108.428806 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -307.316847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.316847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.316847 (E_RNA) where: Base-Base interactions energy: -190.309 where: short stacking energy: -102.434 Base-Backbone interact. energy: -0.717 local terms energy: -116.291075 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -145.803438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.803438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.803438 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.705 local terms energy: -94.122529 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -166.233395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.233395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.233395 (E_RNA) where: Base-Base interactions energy: -83.170 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.747 local terms energy: -82.316649 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -141.235852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.235852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.235852 (E_RNA) where: Base-Base interactions energy: -64.250 where: short stacking energy: -50.707 Base-Backbone interact. energy: -0.478 local terms energy: -76.508620 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.252463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.252463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.252463 (E_RNA) where: Base-Base interactions energy: -59.498 where: short stacking energy: -45.635 Base-Backbone interact. energy: 1.603 local terms energy: -71.357379 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -416.244259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.244259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.244259 (E_RNA) where: Base-Base interactions energy: -286.067 where: short stacking energy: -135.619 Base-Backbone interact. energy: -1.392 local terms energy: -128.785723 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.323 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -387.230518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230518 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -117.206 Base-Backbone interact. energy: -1.493 local terms energy: -129.196797 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -371.609528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609528 (E_RNA) where: Base-Base interactions energy: -243.381 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.141 local terms energy: -128.087979 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -365.755011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755011 (E_RNA) where: Base-Base interactions energy: -236.597 where: short stacking energy: -107.654 Base-Backbone interact. energy: 0.876 local terms energy: -130.034622 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -289.527024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.527024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.527024 (E_RNA) where: Base-Base interactions energy: -174.716 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.111 local terms energy: -114.699841 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -250.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.880487 (E_RNA) where: Base-Base interactions energy: -148.182 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.061 local terms energy: -102.637178 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -20.155 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -152.422011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.422011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.422011 (E_RNA) where: Base-Base interactions energy: -64.867 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.278 local terms energy: -87.277122 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -12.929 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -127.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.042440 (E_RNA) where: Base-Base interactions energy: -51.869 where: short stacking energy: -50.695 Base-Backbone interact. energy: -0.801 local terms energy: -74.372637 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.349 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -133.411247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.411247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.411247 (E_RNA) where: Base-Base interactions energy: -55.411 where: short stacking energy: -40.656 Base-Backbone interact. energy: -1.095 local terms energy: -76.904974 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -113.158870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.158870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.158870 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -36.307 Base-Backbone interact. energy: -0.287 local terms energy: -72.835777 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -420.520829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.520829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520829 (E_RNA) where: Base-Base interactions energy: -280.157 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.926 local terms energy: -139.437245 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -386.925726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.925726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.925726 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.709 local terms energy: -124.260454 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -380.132232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.132232 (E_RNA) where: Base-Base interactions energy: -252.035 where: short stacking energy: -114.558 Base-Backbone interact. energy: 0.722 local terms energy: -128.819452 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -33.127 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -349.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.722522 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -107.265 Base-Backbone interact. energy: -1.985 local terms energy: -124.857459 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.247 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -329.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.474354 (E_RNA) where: Base-Base interactions energy: -211.688 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.006 local terms energy: -117.780111 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -273.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.209889 (E_RNA) where: Base-Base interactions energy: -162.789 where: short stacking energy: -75.345 Base-Backbone interact. energy: 1.152 local terms energy: -111.572637 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -20.806 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -153.244593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.244593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.244593 (E_RNA) where: Base-Base interactions energy: -76.251 where: short stacking energy: -75.019 Base-Backbone interact. energy: 2.035 local terms energy: -79.028663 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -151.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.922996 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.531 local terms energy: -68.339126 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -139.461577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.461577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.461577 (E_RNA) where: Base-Base interactions energy: -60.810 where: short stacking energy: -49.326 Base-Backbone interact. energy: -0.483 local terms energy: -78.167930 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -136.436817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.436817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.436817 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.277 local terms energy: -75.746801 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -427.154190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.154190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.154190 (E_RNA) where: Base-Base interactions energy: -286.484 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.009 local terms energy: -140.660844 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -391.658040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658040 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.247 local terms energy: -126.077870 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.481 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -346.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373799 (E_RNA) where: Base-Base interactions energy: -225.207 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.657 local terms energy: -120.509646 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -362.319436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319436 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.484 local terms energy: -116.117294 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.699 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -319.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.699201 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -104.616 Base-Backbone interact. energy: -0.103 local terms energy: -121.953033 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -269.035761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.035761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.035761 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -88.273 Base-Backbone interact. energy: -1.242 local terms energy: -98.893718 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -172.465216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.465216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.465216 (E_RNA) where: Base-Base interactions energy: -81.886 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.771 local terms energy: -89.809169 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -6.063 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -141.080032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.080032 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -39.905 Base-Backbone interact. energy: -0.862 local terms energy: -97.155045 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -15.654 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: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -138.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.602004 (E_RNA) where: Base-Base interactions energy: -65.927 where: short stacking energy: -54.075 Base-Backbone interact. energy: -2.120 local terms energy: -70.555307 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -10.727 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -125.810252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.810252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.810252 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -39.781 Base-Backbone interact. energy: 0.212 local terms energy: -78.017219 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -418.998748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.998748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.998748 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.284 local terms energy: -137.563143 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -379.890677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.890677 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.793 local terms energy: -131.747843 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -386.325259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.325259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325259 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -126.003 Base-Backbone interact. energy: -1.400 local terms energy: -124.950072 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -358.417974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.417974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.417974 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.313 local terms energy: -119.285354 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -303.992642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.992642 (E_RNA) where: Base-Base interactions energy: -176.394 where: short stacking energy: -103.380 Base-Backbone interact. energy: 0.355 local terms energy: -127.953460 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -263.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756697 (E_RNA) where: Base-Base interactions energy: -162.858 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.309 local terms energy: -100.590077 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -163.499248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.499248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.499248 (E_RNA) where: Base-Base interactions energy: -74.948 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.844 local terms energy: -87.706682 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -14.697 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -140.316363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.316363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316363 (E_RNA) where: Base-Base interactions energy: -63.457 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.052 local terms energy: -76.807405 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -133.441513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.441513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.441513 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -48.904 Base-Backbone interact. energy: -1.508 local terms energy: -83.029213 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -121.860649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.860649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.860649 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.550 local terms energy: -74.501828 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -1.843 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -424.728985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.728985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728985 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.167 local terms energy: -142.731475 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -387.153956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.153956 (E_RNA) where: Base-Base interactions energy: -258.216 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.213 local terms energy: -128.724965 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -386.015445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.015445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.015445 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -116.928 Base-Backbone interact. energy: -2.003 local terms energy: -120.171519 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -35.134 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -365.792859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.792859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.792859 (E_RNA) where: Base-Base interactions energy: -243.796 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.245 local terms energy: -121.751865 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -35.650 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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -346.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.773243 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.778 local terms energy: -121.588860 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -30.542 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -319.634593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.634593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.634593 (E_RNA) where: Base-Base interactions energy: -193.965 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.375 local terms energy: -125.294606 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -29.628 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -142.952317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.952317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.952317 (E_RNA) where: Base-Base interactions energy: -65.528 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.799 local terms energy: -76.625513 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -150.246360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.246360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.246360 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.171 local terms energy: -90.490854 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -8.395 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -125.013153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013153 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -50.337 Base-Backbone interact. energy: -0.709 local terms energy: -73.592746 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -8.859 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -125.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.044783 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.732 local terms energy: -83.233743 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -421.242714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.242714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.242714 (E_RNA) where: Base-Base interactions energy: -283.208 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.491 local terms energy: -137.543717 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -375.871603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871603 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -119.228 Base-Backbone interact. energy: 0.080 local terms energy: -127.836663 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -375.478641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.478641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.478641 (E_RNA) where: Base-Base interactions energy: -248.461 where: short stacking energy: -116.830 Base-Backbone interact. energy: -1.483 local terms energy: -125.534416 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -32.141 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -359.101861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.101861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101861 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.497 local terms energy: -120.303289 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -30.270 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -348.221902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.221902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.221902 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.439 local terms energy: -115.147567 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.610 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -304.621371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.621371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621371 (E_RNA) where: Base-Base interactions energy: -182.259 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.138 local terms energy: -122.223606 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.294 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -140.231814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.231814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.231814 (E_RNA) where: Base-Base interactions energy: -55.982 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.160 local terms energy: -84.090058 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -137.993382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.993382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993382 (E_RNA) where: Base-Base interactions energy: -56.436 where: short stacking energy: -53.942 Base-Backbone interact. energy: -0.262 local terms energy: -81.295076 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -154.923063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.923063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.923063 (E_RNA) where: Base-Base interactions energy: -66.882 where: short stacking energy: -65.814 Base-Backbone interact. energy: 0.368 local terms energy: -88.409778 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -132.420014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.420014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.420014 (E_RNA) where: Base-Base interactions energy: -49.183 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.175 local terms energy: -83.062277 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -423.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.632209 (E_RNA) where: Base-Base interactions energy: -277.504 where: short stacking energy: -125.328 Base-Backbone interact. energy: -1.156 local terms energy: -144.972176 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.573 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.533587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533587 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.464 local terms energy: -125.868556 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -34.031 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: 476 Temperature: 1.000000 Total energy: -374.281133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.281133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.281133 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.350 local terms energy: -129.127048 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -33.383 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -351.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.500266 (E_RNA) where: Base-Base interactions energy: -230.517 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.809 local terms energy: -120.173964 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -338.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805163 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.276 local terms energy: -113.607307 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -297.856004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.856004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.856004 (E_RNA) where: Base-Base interactions energy: -182.895 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.300 local terms energy: -114.661434 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.914 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -154.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.565614 (E_RNA) where: Base-Base interactions energy: -61.384 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.733 local terms energy: -92.448625 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -11.217 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -142.498256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.498256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.498256 (E_RNA) where: Base-Base interactions energy: -40.182 where: short stacking energy: -37.777 Base-Backbone interact. energy: -1.289 local terms energy: -101.027067 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.290 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -126.202054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.202054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.202054 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -44.883 Base-Backbone interact. energy: 1.934 local terms energy: -81.756534 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -120.333415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.333415 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -44.679 Base-Backbone interact. energy: -0.227 local terms energy: -73.393389 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -407.046120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.046120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.046120 (E_RNA) where: Base-Base interactions energy: -272.162 where: short stacking energy: -121.749 Base-Backbone interact. energy: -1.697 local terms energy: -133.187695 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -384.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849703 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.229 local terms energy: -139.311956 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -364.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.740732 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.458 local terms energy: -119.475521 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -34.085 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -358.226475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.226475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226475 (E_RNA) where: Base-Base interactions energy: -236.758 where: short stacking energy: -116.509 Base-Backbone interact. energy: 0.674 local terms energy: -122.142465 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.819 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: 477 Temperature: 1.100000 Total energy: -343.176268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176268 (E_RNA) where: Base-Base interactions energy: -224.779 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.370 local terms energy: -118.027155 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -28.546 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -299.135187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135187 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.548 local terms energy: -112.537171 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -175.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.456539 (E_RNA) where: Base-Base interactions energy: -80.460 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.331 local terms energy: -94.664974 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -140.802262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.802262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.802262 (E_RNA) where: Base-Base interactions energy: -52.519 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.717 local terms energy: -87.565864 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -4.240 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -117.135593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.135593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.135593 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -30.535 Base-Backbone interact. energy: 3.059 local terms energy: -73.377957 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: 4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -124.080717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.080717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.080717 (E_RNA) where: Base-Base interactions energy: -44.017 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.338 local terms energy: -79.726181 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: 3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -400.544564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.544564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.544564 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -111.951 Base-Backbone interact. energy: -1.121 local terms energy: -133.291461 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.179 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -399.652814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.652814 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.150 local terms energy: -132.599976 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -376.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.779878 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.160 local terms energy: -128.687864 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -363.618712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.618712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.618712 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.587 local terms energy: -110.925344 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -27.595 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -346.395884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.395884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.395884 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -107.195 Base-Backbone interact. energy: -1.271 local terms energy: -116.814217 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -13.344 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -295.571017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.571017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.571017 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.190 local terms energy: -108.664867 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -139.714128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.714128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.714128 (E_RNA) where: Base-Base interactions energy: -61.291 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.146 local terms energy: -78.276901 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -150.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.642445 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -52.389 Base-Backbone interact. energy: 0.292 local terms energy: -95.609670 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -148.473624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.473624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.473624 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.153 local terms energy: -89.963782 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -129.741402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.741402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.741402 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -43.114 Base-Backbone interact. energy: 0.761 local terms energy: -83.826773 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.647 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -397.980934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.980934 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -120.838 Base-Backbone interact. energy: -1.492 local terms energy: -137.512043 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -397.684304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.684304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.684304 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.152 local terms energy: -134.893012 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -386.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.261867 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.736 local terms energy: -125.979743 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -363.498109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.498109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.498109 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -97.732 Base-Backbone interact. energy: -0.191 local terms energy: -129.100137 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -29.758 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -338.721525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.721525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721525 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.202 local terms energy: -117.708512 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -298.684367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.684367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.684367 (E_RNA) where: Base-Base interactions energy: -185.814 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.763 local terms energy: -112.107444 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -24.679 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -157.329162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.329162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.329162 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.041 local terms energy: -100.801293 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -150.069626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.069626 (E_RNA) where: Base-Base interactions energy: -78.056 where: short stacking energy: -53.282 Base-Backbone interact. energy: -0.699 local terms energy: -71.314599 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -124.117820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.117820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.117820 (E_RNA) where: Base-Base interactions energy: -49.990 where: short stacking energy: -36.911 Base-Backbone interact. energy: -1.427 local terms energy: -72.700668 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: 7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -132.803863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.803863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.803863 (E_RNA) where: Base-Base interactions energy: -55.555 where: short stacking energy: -45.625 Base-Backbone interact. energy: 0.386 local terms energy: -77.634418 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -397.464206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464206 (E_RNA) where: Base-Base interactions energy: -260.207 where: short stacking energy: -129.256 Base-Backbone interact. energy: 1.046 local terms energy: -138.303061 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -376.429763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.429763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.429763 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -114.026 Base-Backbone interact. energy: -1.247 local terms energy: -128.940177 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -394.596624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.596624 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -116.359 Base-Backbone interact. energy: -2.035 local terms energy: -135.811438 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -365.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693625 (E_RNA) where: Base-Base interactions energy: -252.773 where: short stacking energy: -107.250 Base-Backbone interact. energy: 0.927 local terms energy: -113.847626 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -356.366114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366114 (E_RNA) where: Base-Base interactions energy: -231.171 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.399 local terms energy: -124.795914 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -294.870588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.870588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.870588 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.353 local terms energy: -104.657388 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -22.512 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -174.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.753972 (E_RNA) where: Base-Base interactions energy: -93.293 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.274 local terms energy: -81.187432 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -11.391 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -131.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.033223 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -39.404 Base-Backbone interact. energy: -0.286 local terms energy: -89.785438 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -133.350998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.350998 (E_RNA) where: Base-Base interactions energy: -64.319 where: short stacking energy: -55.753 Base-Backbone interact. energy: 1.277 local terms energy: -70.309152 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -124.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.974603 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -46.702 Base-Backbone interact. energy: -1.138 local terms energy: -73.166590 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -399.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.578001 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -120.897 Base-Backbone interact. energy: 0.844 local terms energy: -136.874600 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -378.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180540 (E_RNA) where: Base-Base interactions energy: -253.517 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.148 local terms energy: -124.515650 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.772 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -403.824497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824497 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.793 local terms energy: -138.024826 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -39.262 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -366.642434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.642434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.642434 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -126.692 Base-Backbone interact. energy: 0.404 local terms energy: -115.775784 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -33.052 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -329.946142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.946142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.946142 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -90.297 Base-Backbone interact. energy: 0.541 local terms energy: -115.778006 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -308.005561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.005561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.005561 (E_RNA) where: Base-Base interactions energy: -198.028 where: short stacking energy: -98.506 Base-Backbone interact. energy: -0.383 local terms energy: -109.594405 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -25.488 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -142.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.095314 (E_RNA) where: Base-Base interactions energy: -57.640 where: short stacking energy: -40.404 Base-Backbone interact. energy: 0.512 local terms energy: -84.967491 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -153.896899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.896899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.896899 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -56.699 Base-Backbone interact. energy: -1.196 local terms energy: -87.675110 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -150.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.991693 (E_RNA) where: Base-Base interactions energy: -61.992 where: short stacking energy: -58.319 Base-Backbone interact. energy: 1.405 local terms energy: -90.404893 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -141.217041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.217041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.217041 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -55.821 Base-Backbone interact. energy: 0.104 local terms energy: -85.500185 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -393.561188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.561188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.561188 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -130.193 Base-Backbone interact. energy: -1.500 local terms energy: -134.590421 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -383.276429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276429 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.532 local terms energy: -131.360386 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -407.189099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.189099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.189099 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.198 local terms energy: -139.449545 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -41.123 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -360.739189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.739189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.739189 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.958 local terms energy: -126.155022 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.216 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -366.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764555 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -99.384 Base-Backbone interact. energy: -1.695 local terms energy: -115.750547 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.304 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -285.124348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.124348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.124348 (E_RNA) where: Base-Base interactions energy: -182.293 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.481 local terms energy: -102.349965 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -23.096 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -150.563485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.563485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563485 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.761 local terms energy: -95.054943 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -136.780801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.780801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.780801 (E_RNA) where: Base-Base interactions energy: -50.809 where: short stacking energy: -46.203 Base-Backbone interact. energy: -1.351 local terms energy: -84.621038 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -123.639651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.639651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.639651 (E_RNA) where: Base-Base interactions energy: -40.619 where: short stacking energy: -40.619 Base-Backbone interact. energy: 1.116 local terms energy: -84.136820 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -119.106062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.106062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.106062 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.898 local terms energy: -77.438999 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -2.975 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -398.073425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.073425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.073425 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -120.169 Base-Backbone interact. energy: -2.122 local terms energy: -129.349602 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.160 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -413.641177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.641177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.641177 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -131.041 Base-Backbone interact. energy: -0.514 local terms energy: -138.683548 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -391.548624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.548624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.548624 (E_RNA) where: Base-Base interactions energy: -266.702 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.238 local terms energy: -124.609479 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -364.413534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.413534 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.220 local terms energy: -127.760409 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -347.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.914477 (E_RNA) where: Base-Base interactions energy: -228.934 where: short stacking energy: -106.468 Base-Backbone interact. energy: -1.129 local terms energy: -117.850961 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -297.037968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037968 (E_RNA) where: Base-Base interactions energy: -175.472 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.046 local terms energy: -121.519281 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -163.904376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.904376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.904376 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.326 local terms energy: -94.131910 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -140.771291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.771291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.771291 (E_RNA) where: Base-Base interactions energy: -54.339 where: short stacking energy: -48.827 Base-Backbone interact. energy: 1.106 local terms energy: -87.537908 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -132.306457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.306457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.306457 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.423 local terms energy: -73.902245 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -11.067 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: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -117.314223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.314223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.314223 (E_RNA) where: Base-Base interactions energy: -45.266 where: short stacking energy: -40.117 Base-Backbone interact. energy: -0.548 local terms energy: -71.500550 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -419.188892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.188892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.188892 (E_RNA) where: Base-Base interactions energy: -277.869 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.301 local terms energy: -141.018842 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -400.229599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.229599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.229599 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -118.311 Base-Backbone interact. energy: -2.310 local terms energy: -129.289468 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -365.709873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.709873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709873 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -106.398 Base-Backbone interact. energy: 0.153 local terms energy: -132.776633 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.066 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -339.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.628539 (E_RNA) where: Base-Base interactions energy: -228.596 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.238 local terms energy: -110.794750 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -27.605 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -336.831066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831066 (E_RNA) where: Base-Base interactions energy: -214.806 where: short stacking energy: -96.658 Base-Backbone interact. energy: -1.140 local terms energy: -120.885285 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.852 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -279.267707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.267707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.267707 (E_RNA) where: Base-Base interactions energy: -173.975 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.358 local terms energy: -104.935303 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -22.922 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -172.880525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.880525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.880525 (E_RNA) where: Base-Base interactions energy: -84.892 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.721 local terms energy: -87.267035 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -6.754 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -125.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.977936 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.508 local terms energy: -74.486096 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -128.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.380334 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -43.070 Base-Backbone interact. energy: 0.838 local terms energy: -76.112788 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -139.655835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.655835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.655835 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.128 local terms energy: -81.495658 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -17.674 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -423.102464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.102464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.102464 (E_RNA) where: Base-Base interactions energy: -281.989 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.963 local terms energy: -140.150307 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -375.134189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.134189 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.837 local terms energy: -114.812113 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -22.927 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -362.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.119348 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.086 local terms energy: -121.036222 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -354.226168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.226168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.226168 (E_RNA) where: Base-Base interactions energy: -229.749 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.433 local terms energy: -124.044132 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -365.644615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644615 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -120.684 Base-Backbone interact. energy: -1.372 local terms energy: -124.075319 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -290.600477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.600477 (E_RNA) where: Base-Base interactions energy: -190.075 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.240 local terms energy: -100.765700 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -24.494 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -151.061839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.061839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.061839 (E_RNA) where: Base-Base interactions energy: -58.147 where: short stacking energy: -51.362 Base-Backbone interact. energy: -0.582 local terms energy: -92.332663 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -136.042457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.042457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.042457 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.078 local terms energy: -94.836258 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.075 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: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -156.048206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.048206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.048206 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.751 local terms energy: -76.730981 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -127.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.764190 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -51.886 Base-Backbone interact. energy: 0.167 local terms energy: -76.144766 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -425.586857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.586857 (E_RNA) where: Base-Base interactions energy: -279.125 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.306 local terms energy: -146.156286 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -392.144894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.144894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.144894 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -128.549 Base-Backbone interact. energy: -1.994 local terms energy: -125.236730 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -382.772610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.772610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.772610 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.711 local terms energy: -126.488057 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.878 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -355.588643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.588643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588643 (E_RNA) where: Base-Base interactions energy: -241.411 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.352 local terms energy: -113.825607 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -350.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.364402 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -108.817 Base-Backbone interact. energy: -0.226 local terms energy: -116.635564 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -32.405 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: 486 Temperature: 1.150000 Total energy: -299.844712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.844712 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.065 local terms energy: -112.675730 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -153.734082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.734082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.734082 (E_RNA) where: Base-Base interactions energy: -59.036 where: short stacking energy: -55.485 Base-Backbone interact. energy: -1.023 local terms energy: -93.674619 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -131.259893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.259893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.259893 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -43.382 Base-Backbone interact. energy: -2.217 local terms energy: -81.451926 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -109.530237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530237 (E_RNA) where: Base-Base interactions energy: -44.414 where: short stacking energy: -28.370 Base-Backbone interact. energy: -0.512 local terms energy: -64.603739 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -127.911689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.911689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.911689 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -49.706 Base-Backbone interact. energy: -1.018 local terms energy: -64.513944 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -428.674380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.674380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674380 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.252 local terms energy: -140.396128 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -380.810625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810625 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.694 local terms energy: -133.780354 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -34.070 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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -370.329142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.329142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329142 (E_RNA) where: Base-Base interactions energy: -254.431 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.170 local terms energy: -115.728207 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -364.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620001 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -110.810 Base-Backbone interact. energy: -1.629 local terms energy: -121.240250 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -331.320900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.320900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.320900 (E_RNA) where: Base-Base interactions energy: -217.703 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.110 local terms energy: -113.507566 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -302.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.799739 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -93.350 Base-Backbone interact. energy: -1.109 local terms energy: -113.057842 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -168.139446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.139446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.139446 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.345 local terms energy: -77.196632 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -140.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.511674 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -47.403 Base-Backbone interact. energy: 1.278 local terms energy: -79.911206 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: 3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -130.610045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.610045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.610045 (E_RNA) where: Base-Base interactions energy: -49.604 where: short stacking energy: -37.357 Base-Backbone interact. energy: 0.737 local terms energy: -81.743091 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -127.511845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.511845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.511845 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -39.798 Base-Backbone interact. energy: 4.115 local terms energy: -90.559427 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -414.114815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.114815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.114815 (E_RNA) where: Base-Base interactions energy: -274.012 where: short stacking energy: -132.214 Base-Backbone interact. energy: -1.333 local terms energy: -138.769384 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.024 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -376.049246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049246 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.077 local terms energy: -125.222178 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -33.371 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -375.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389054 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -103.830 Base-Backbone interact. energy: -1.667 local terms energy: -128.112933 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -30.523 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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -362.745025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745025 (E_RNA) where: Base-Base interactions energy: -243.211 where: short stacking energy: -108.915 Base-Backbone interact. energy: -1.483 local terms energy: -118.050295 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -331.167336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.167336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.167336 (E_RNA) where: Base-Base interactions energy: -213.514 where: short stacking energy: -110.349 Base-Backbone interact. energy: -1.164 local terms energy: -116.489456 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -308.159021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.159021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.159021 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.084 local terms energy: -108.107080 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -26.390 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: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -191.962891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.962891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.962891 (E_RNA) where: Base-Base interactions energy: -100.659 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.985 local terms energy: -90.319036 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -18.053 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -132.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.699809 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.222 local terms energy: -80.063396 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -10.527 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -136.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.342152 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -38.297 Base-Backbone interact. energy: 0.619 local terms energy: -91.286573 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -117.615438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.615438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.615438 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.407 local terms energy: -77.245989 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -16.937 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -407.936878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.936878 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.378 local terms energy: -135.797217 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -380.067070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.067070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067070 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.275 local terms energy: -125.960589 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -367.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900718 (E_RNA) where: Base-Base interactions energy: -240.910 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.201 local terms energy: -126.790163 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -355.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.240979 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -98.860 Base-Backbone interact. energy: -1.165 local terms energy: -118.522696 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.001 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -354.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999492 (E_RNA) where: Base-Base interactions energy: -229.937 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.677 local terms energy: -124.385310 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -300.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.644616 (E_RNA) where: Base-Base interactions energy: -192.182 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.083 local terms energy: -108.379123 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -32.476 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: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -168.508621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.508621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.508621 (E_RNA) where: Base-Base interactions energy: -79.802 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.083 local terms energy: -88.623583 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -13.821 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -136.281241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.281241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.281241 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.633 local terms energy: -82.478847 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -139.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.630828 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -54.911 Base-Backbone interact. energy: 0.399 local terms energy: -79.677808 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -118.199061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.199061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.199061 (E_RNA) where: Base-Base interactions energy: -54.119 where: short stacking energy: -43.391 Base-Backbone interact. energy: 1.103 local terms energy: -65.182609 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -2.975 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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -386.409910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.409910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.409910 (E_RNA) where: Base-Base interactions energy: -253.941 where: short stacking energy: -124.854 Base-Backbone interact. energy: -1.725 local terms energy: -130.743512 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -409.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417416 (E_RNA) where: Base-Base interactions energy: -280.033 where: short stacking energy: -130.549 Base-Backbone interact. energy: -1.104 local terms energy: -128.280421 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -382.516252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.516252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.516252 (E_RNA) where: Base-Base interactions energy: -255.980 where: short stacking energy: -122.048 Base-Backbone interact. energy: -1.181 local terms energy: -125.355123 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -337.017370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.017370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.017370 (E_RNA) where: Base-Base interactions energy: -222.087 where: short stacking energy: -106.833 Base-Backbone interact. energy: 0.013 local terms energy: -114.943861 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -357.090610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090610 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.388 local terms energy: -126.855065 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -32.649 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: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -287.970285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.970285 (E_RNA) where: Base-Base interactions energy: -182.954 where: short stacking energy: -93.382 Base-Backbone interact. energy: 1.314 local terms energy: -106.329875 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -146.993571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993571 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.248 local terms energy: -86.757078 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -141.131695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.131695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.131695 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.114 local terms energy: -75.250475 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -131.800953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.800953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.800953 (E_RNA) where: Base-Base interactions energy: -56.549 where: short stacking energy: -56.743 Base-Backbone interact. energy: -0.533 local terms energy: -74.718351 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -129.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.936614 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -46.354 Base-Backbone interact. energy: 1.194 local terms energy: -82.536695 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -393.832200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.832200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.832200 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -123.026 Base-Backbone interact. energy: -1.656 local terms energy: -135.897648 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.070 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -412.522111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.522111 (E_RNA) where: Base-Base interactions energy: -277.612 where: short stacking energy: -141.929 Base-Backbone interact. energy: -1.764 local terms energy: -133.146437 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.009 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -393.932578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932578 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -121.187 Base-Backbone interact. energy: -2.299 local terms energy: -128.741170 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.722 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: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -363.643451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.643451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643451 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.160 local terms energy: -122.611175 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -338.796864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796864 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.238 local terms energy: -107.756388 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -27.919 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -294.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.749459 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.265 local terms energy: -113.460864 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -31.149 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -148.235638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.235638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.235638 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -62.964 Base-Backbone interact. energy: 1.739 local terms energy: -86.188439 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -141.172187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.172187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.172187 (E_RNA) where: Base-Base interactions energy: -60.067 where: short stacking energy: -47.386 Base-Backbone interact. energy: -0.413 local terms energy: -80.691974 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -5.575 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: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -131.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736478 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -42.637 Base-Backbone interact. energy: -0.379 local terms energy: -82.290008 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -118.059480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.059480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.059480 (E_RNA) where: Base-Base interactions energy: -39.619 where: short stacking energy: -37.537 Base-Backbone interact. energy: -0.074 local terms energy: -78.366528 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: 0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -417.566274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.566274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566274 (E_RNA) where: Base-Base interactions energy: -288.253 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.404 local terms energy: -128.909381 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -396.312049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.312049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.312049 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.866 local terms energy: -120.113817 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -396.086198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086198 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -121.418 Base-Backbone interact. energy: -1.051 local terms energy: -128.450100 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.375 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -366.804063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.804063 (E_RNA) where: Base-Base interactions energy: -241.848 where: short stacking energy: -108.588 Base-Backbone interact. energy: -1.185 local terms energy: -123.771788 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -326.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.421484 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.526 local terms energy: -115.095296 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -27.350 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: 492 Temperature: 1.150000 Total energy: -316.621873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.621873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.621873 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -102.995 Base-Backbone interact. energy: -1.390 local terms energy: -115.930976 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -146.944069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.944069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.944069 (E_RNA) where: Base-Base interactions energy: -63.072 where: short stacking energy: -63.072 Base-Backbone interact. energy: 2.438 local terms energy: -86.310245 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -148.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.707149 (E_RNA) where: Base-Base interactions energy: -65.951 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.501 local terms energy: -82.254646 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -128.924892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.924892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.924892 (E_RNA) where: Base-Base interactions energy: -46.669 where: short stacking energy: -38.850 Base-Backbone interact. energy: 3.094 local terms energy: -85.349886 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -1.244 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -118.867683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.867683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.867683 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -44.604 Base-Backbone interact. energy: -0.444 local terms energy: -70.366520 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: 3.554 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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -423.356042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.356042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.356042 (E_RNA) where: Base-Base interactions energy: -294.927 where: short stacking energy: -138.074 Base-Backbone interact. energy: -1.624 local terms energy: -126.805139 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.761 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: 493 Temperature: 0.950000 Total energy: -391.073458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.073458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.073458 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.641 local terms energy: -123.884518 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.308 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -382.045728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045728 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.402 local terms energy: -127.156652 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -347.856464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.856464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.856464 (E_RNA) where: Base-Base interactions energy: -228.080 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.851 local terms energy: -118.925717 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -340.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149250 (E_RNA) where: Base-Base interactions energy: -226.626 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.292 local terms energy: -113.230930 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -309.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195189 (E_RNA) where: Base-Base interactions energy: -191.379 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.395 local terms energy: -117.421667 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -147.661693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.661693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.661693 (E_RNA) where: Base-Base interactions energy: -71.797 where: short stacking energy: -66.762 Base-Backbone interact. energy: 4.355 local terms energy: -80.220291 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -145.245691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245691 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.198 local terms energy: -80.153493 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -129.155424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.155424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.155424 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -35.317 Base-Backbone interact. energy: -0.810 local terms energy: -79.856942 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -139.502733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.502733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.502733 (E_RNA) where: Base-Base interactions energy: -54.258 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.211 local terms energy: -85.033986 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -422.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.628790 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.017 local terms energy: -136.445543 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -389.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.431259 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.692 local terms energy: -130.541935 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -378.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.531569 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.148 local terms energy: -125.614575 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.446 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -334.618037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.618037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.618037 (E_RNA) where: Base-Base interactions energy: -221.785 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.169 local terms energy: -112.664602 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -10.352 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -336.208234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.208234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.208234 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -103.272 Base-Backbone interact. energy: 0.390 local terms energy: -114.115754 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -314.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.647235 (E_RNA) where: Base-Base interactions energy: -196.894 where: short stacking energy: -100.651 Base-Backbone interact. energy: -2.427 local terms energy: -115.325775 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -163.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.864656 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.290 local terms energy: -93.579858 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -131.419975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.419975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.419975 (E_RNA) where: Base-Base interactions energy: -57.199 where: short stacking energy: -54.700 Base-Backbone interact. energy: -1.140 local terms energy: -73.081322 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -151.149679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.149679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.149679 (E_RNA) where: Base-Base interactions energy: -77.741 where: short stacking energy: -56.656 Base-Backbone interact. energy: -0.020 local terms energy: -73.389019 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -119.201272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.201272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.201272 (E_RNA) where: Base-Base interactions energy: -47.844 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.410 local terms energy: -70.947716 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: 5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -424.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.075926 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.818 local terms energy: -147.045764 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.769 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -381.716290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716290 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -110.807 Base-Backbone interact. energy: 1.737 local terms energy: -140.811535 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -371.286258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.286258 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.471 local terms energy: -127.151016 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -360.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894643 (E_RNA) where: Base-Base interactions energy: -244.028 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.014 local terms energy: -116.852916 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -341.727528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.727528 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -108.721 Base-Backbone interact. energy: -1.956 local terms energy: -110.869732 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -298.809508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.809508 (E_RNA) where: Base-Base interactions energy: -181.044 where: short stacking energy: -89.254 Base-Backbone interact. energy: -0.177 local terms energy: -117.588951 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -142.026516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.026516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.026516 (E_RNA) where: Base-Base interactions energy: -65.469 where: short stacking energy: -33.532 Base-Backbone interact. energy: -0.631 local terms energy: -75.926305 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -146.918310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.918310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.918310 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.721 local terms energy: -74.232100 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -133.049336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.049336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.049336 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -37.745 Base-Backbone interact. energy: 0.756 local terms energy: -88.199030 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -111.942528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.942528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.942528 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -26.968 Base-Backbone interact. energy: -2.597 local terms energy: -69.527410 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -427.116408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.116408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.116408 (E_RNA) where: Base-Base interactions energy: -285.079 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.686 local terms energy: -141.351540 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -385.599151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599151 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -112.813 Base-Backbone interact. energy: -1.041 local terms energy: -134.131645 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -32.310 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -365.030875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.030875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.030875 (E_RNA) where: Base-Base interactions energy: -243.693 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.283 local terms energy: -121.055367 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -351.901621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.901621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.901621 (E_RNA) where: Base-Base interactions energy: -241.472 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.118 local terms energy: -110.311903 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -324.770194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.770194 (E_RNA) where: Base-Base interactions energy: -202.663 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.102 local terms energy: -122.005051 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -27.479 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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -299.754861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.754861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.754861 (E_RNA) where: Base-Base interactions energy: -187.311 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.064 local terms energy: -112.379425 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -30.104 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -159.566500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.566500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.566500 (E_RNA) where: Base-Base interactions energy: -70.605 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.157 local terms energy: -88.804178 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -147.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.476062 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -47.803 Base-Backbone interact. energy: -3.109 local terms energy: -96.440544 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -114.948751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948751 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -41.015 Base-Backbone interact. energy: 1.101 local terms energy: -72.277685 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.963 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: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -139.027071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.027071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.027071 (E_RNA) where: Base-Base interactions energy: -72.621 where: short stacking energy: -50.801 Base-Backbone interact. energy: -1.889 local terms energy: -64.516758 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -422.484646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.484646 (E_RNA) where: Base-Base interactions energy: -283.038 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.004 local terms energy: -139.443539 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -407.706769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706769 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -125.230 Base-Backbone interact. energy: -1.785 local terms energy: -127.157122 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.703 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: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -374.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947955 (E_RNA) where: Base-Base interactions energy: -245.655 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.338 local terms energy: -128.955117 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.509 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -349.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.182150 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.373 local terms energy: -120.761546 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -329.665628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.665628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.665628 (E_RNA) where: Base-Base interactions energy: -213.878 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.322 local terms energy: -115.464706 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -30.679 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -294.939602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.939602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.939602 (E_RNA) where: Base-Base interactions energy: -181.618 where: short stacking energy: -94.329 Base-Backbone interact. energy: 0.710 local terms energy: -114.031320 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -26.955 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -156.783706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.783706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.783706 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -51.283 Base-Backbone interact. energy: -0.593 local terms energy: -89.019095 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -7.309 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -148.194290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.194290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.194290 (E_RNA) where: Base-Base interactions energy: -59.073 where: short stacking energy: -44.743 Base-Backbone interact. energy: 1.011 local terms energy: -90.131803 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -121.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.103974 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -33.251 Base-Backbone interact. energy: 0.674 local terms energy: -87.644303 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -128.791500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.791500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.791500 (E_RNA) where: Base-Base interactions energy: -46.914 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.251 local terms energy: -81.626744 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -11.043 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -422.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.109291 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.631 local terms energy: -141.862737 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -379.062069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.062069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.062069 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -107.176 Base-Backbone interact. energy: 0.391 local terms energy: -117.698135 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -382.805557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.805557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.805557 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -115.162 Base-Backbone interact. energy: -1.890 local terms energy: -132.075351 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -31.650 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: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -351.073792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.073792 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.631 local terms energy: -121.019976 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -338.902770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.902770 (E_RNA) where: Base-Base interactions energy: -214.106 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.265 local terms energy: -124.531810 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -309.273421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273421 (E_RNA) where: Base-Base interactions energy: -208.827 where: short stacking energy: -98.539 Base-Backbone interact. energy: 0.992 local terms energy: -101.438034 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -10.976 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -144.290565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.290565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.290565 (E_RNA) where: Base-Base interactions energy: -62.004 where: short stacking energy: -47.813 Base-Backbone interact. energy: 0.818 local terms energy: -83.104821 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -172.367971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.367971 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -51.130 Base-Backbone interact. energy: 0.033 local terms energy: -91.395224 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -136.357690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357690 (E_RNA) where: Base-Base interactions energy: -63.334 where: short stacking energy: -46.947 Base-Backbone interact. energy: -1.150 local terms energy: -71.873307 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 0.984 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -124.874051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.874051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.874051 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -47.181 Base-Backbone interact. energy: 2.067 local terms energy: -79.282332 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -3.835 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -423.146855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.146855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.146855 (E_RNA) where: Base-Base interactions energy: -277.748 where: short stacking energy: -125.832 Base-Backbone interact. energy: -1.515 local terms energy: -143.883408 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.386 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: 499 Temperature: 0.950000 Total energy: -387.570453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.570453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.570453 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.359 local terms energy: -132.845993 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -367.689979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689979 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.140 local terms energy: -121.425572 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -35.107 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -322.530614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.530614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.530614 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.524 local terms energy: -120.947748 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -330.293114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.293114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.293114 (E_RNA) where: Base-Base interactions energy: -219.214 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.242 local terms energy: -110.836936 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -315.745804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.745804 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.443 local terms energy: -98.628368 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -157.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.502952 (E_RNA) where: Base-Base interactions energy: -79.642 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.349 local terms energy: -77.512125 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: 0.001 tors. eta vs tors. theta energy: -7.683 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -146.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.718702 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.599 local terms energy: -70.508352 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -125.195534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.195534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.195534 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.701 local terms energy: -82.002353 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -130.151948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.151948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.151948 (E_RNA) where: Base-Base interactions energy: -56.516 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.976 local terms energy: -72.660808 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -421.778378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.778378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778378 (E_RNA) where: Base-Base interactions energy: -281.600 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.248 local terms energy: -139.930026 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -389.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489112 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.247 local terms energy: -124.203252 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -336.229653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.229653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229653 (E_RNA) where: Base-Base interactions energy: -205.783 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.521 local terms energy: -129.926284 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -35.231 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -345.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.992797 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.200 local terms energy: -121.182707 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -31.402 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -320.689279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.689279 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.272 local terms energy: -101.880915 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -24.236 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: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -324.921464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921464 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -97.956 Base-Backbone interact. energy: -2.579 local terms energy: -112.739546 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -25.017 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: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -150.777274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.777274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.777274 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -45.754 Base-Backbone interact. energy: -1.549 local terms energy: -96.805013 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -13.182 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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -142.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.445087 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.752 local terms energy: -83.827130 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -115.794431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.794431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.794431 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.733 local terms energy: -66.821520 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -122.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.644535 (E_RNA) where: Base-Base interactions energy: -51.618 where: short stacking energy: -45.729 Base-Backbone interact. energy: 0.074 local terms energy: -71.100330 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -423.520275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.520275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.520275 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.001 local terms energy: -143.562900 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -391.166324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166324 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -119.955 Base-Backbone interact. energy: -1.200 local terms energy: -139.073867 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -34.443 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -335.410657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.410657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.410657 (E_RNA) where: Base-Base interactions energy: -212.257 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.286 local terms energy: -122.867329 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -30.670 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -342.301736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.301736 (E_RNA) where: Base-Base interactions energy: -222.511 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.498 local terms energy: -119.292836 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -354.007836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.007836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.007836 (E_RNA) where: Base-Base interactions energy: -237.458 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.625 local terms energy: -115.925069 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -336.400150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.400150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.400150 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.211 local terms energy: -121.044602 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -141.396782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.396782 (E_RNA) where: Base-Base interactions energy: -52.786 where: short stacking energy: -42.058 Base-Backbone interact. energy: 0.402 local terms energy: -89.012823 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -133.452333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.452333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.452333 (E_RNA) where: Base-Base interactions energy: -56.316 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.911 local terms energy: -76.225827 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -128.585202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.585202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.585202 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -51.239 Base-Backbone interact. energy: 1.300 local terms energy: -72.094130 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -126.271295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271295 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -41.856 Base-Backbone interact. energy: -0.077 local terms energy: -81.281447 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -8.251 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24645098 moves confirmed later: 27870396 all moves confirmed: 52515494 percent of confirmed moves: 6.564437 current total energy: -353.117513 recalc. total energy: -353.117513 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 36681431 moves confirmed later: 43714123 all moves confirmed: 80395554 percent of confirmed moves: 10.049444 current total energy: -363.034325 recalc. total energy: -363.034325 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28018574 moves confirmed later: 32163216 all moves confirmed: 60181790 percent of confirmed moves: 7.522724 current total energy: -301.693330 recalc. total energy: -301.693330 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22375754 moves confirmed later: 24950476 all moves confirmed: 47326230 percent of confirmed moves: 5.915779 current total energy: -250.591015 recalc. total energy: -250.591015 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23824510 moves confirmed later: 26840062 all moves confirmed: 50664572 percent of confirmed moves: 6.333071 current total energy: -327.495553 recalc. total energy: -327.495553 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21446850 moves confirmed later: 23726827 all moves confirmed: 45173677 percent of confirmed moves: 5.646710 current total energy: -272.242913 recalc. total energy: -272.242913 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 41646146 moves confirmed later: 50214228 all moves confirmed: 91860374 percent of confirmed moves: 11.482547 current total energy: -99.578080 recalc. total energy: -99.578080 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 37650045 moves confirmed later: 44899926 all moves confirmed: 82549971 percent of confirmed moves: 10.318746 current total energy: -82.786351 recalc. total energy: -82.786351 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 38936431 moves confirmed later: 46616398 all moves confirmed: 85552829 percent of confirmed moves: 10.694104 current total energy: -50.896533 recalc. total energy: -50.896533 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34377756 moves confirmed later: 40586812 all moves confirmed: 74964568 percent of confirmed moves: 9.370571 current total energy: -52.128113 recalc. total energy: -52.128113 out arg RESULTS//1/rep23-b3f00801_01 Time of doing 8000000 iterations: 3767.396 seconds