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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/CHALLENGE_1-56d36f8d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CHALLENGE_1-56d36f8d/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAUCUUCGCUGCGAUU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -104.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.598654 (E_RNA) where: Base-Base interactions energy: -0.570 where: short stacking energy: -0.570 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -164.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.776138 (E_RNA) where: Base-Base interactions energy: -84.073 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.144 local terms energy: -80.559099 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -18.806 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -149.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131176 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.040 local terms energy: -86.051518 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -196.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.607692 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.370 local terms energy: -72.953429 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -138.372183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.372183 (E_RNA) where: Base-Base interactions energy: -57.343 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.045 local terms energy: -80.984247 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -129.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821703 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.633 local terms energy: -80.084141 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -133.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.007015 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.197 local terms energy: -74.624805 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.305 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -107.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842873 (E_RNA) where: Base-Base interactions energy: -20.207 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.000 local terms energy: -87.635639 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -107.358797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.358797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.358797 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.088 local terms energy: -61.995457 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -115.528271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.528271 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.154 local terms energy: -57.064975 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -104.525978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525978 (E_RNA) where: Base-Base interactions energy: -44.838 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.740 local terms energy: -58.948114 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -2.468 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.422495 (E_RNA) where: Base-Base interactions energy: -129.600 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.135 local terms energy: -87.688003 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -192.136079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.136079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136079 (E_RNA) where: Base-Base interactions energy: -112.346 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.070 local terms energy: -79.720108 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -169.388714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.388714 (E_RNA) where: Base-Base interactions energy: -88.893 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.715 local terms energy: -79.780029 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -150.181603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.181603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.181603 (E_RNA) where: Base-Base interactions energy: -75.412 where: short stacking energy: -39.301 Base-Backbone interact. energy: 0.887 local terms energy: -75.656415 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -8.311 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -125.838506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.838506 (E_RNA) where: Base-Base interactions energy: -55.997 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.015 local terms energy: -69.826805 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -2.069 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -136.019574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.019574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.019574 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -56.095 Base-Backbone interact. energy: -0.110 local terms energy: -71.563441 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -154.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543015 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.019 local terms energy: -76.169689 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -103.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.503805 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -31.484 Base-Backbone interact. energy: -0.279 local terms energy: -51.917966 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -3.960 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.600277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.600277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.600277 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.565 local terms energy: -60.566696 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: 3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.859745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.859745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.859745 (E_RNA) where: Base-Base interactions energy: -31.365 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.227 local terms energy: -66.267013 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -1.759 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -225.464923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.464923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.464923 (E_RNA) where: Base-Base interactions energy: -134.868 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.269 local terms energy: -90.327172 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -255.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.024267 (E_RNA) where: Base-Base interactions energy: -154.389 where: short stacking energy: -92.257 Base-Backbone interact. energy: 0.130 local terms energy: -100.765708 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -188.713810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.713810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.713810 (E_RNA) where: Base-Base interactions energy: -101.739 where: short stacking energy: -66.772 Base-Backbone interact. energy: -0.055 local terms energy: -86.920330 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -186.627260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.627260 (E_RNA) where: Base-Base interactions energy: -105.502 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.503 local terms energy: -80.621613 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -137.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.733745 (E_RNA) where: Base-Base interactions energy: -62.744 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.030 local terms energy: -74.959286 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -165.723445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.723445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.723445 (E_RNA) where: Base-Base interactions energy: -96.600 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.329 local terms energy: -68.794559 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -9.834 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -114.604229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.604229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.604229 (E_RNA) where: Base-Base interactions energy: -45.033 where: short stacking energy: -44.158 Base-Backbone interact. energy: -0.521 local terms energy: -69.049885 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -118.926069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.926069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.926069 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.313 local terms energy: -62.456590 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -12.792 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -103.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.391565 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -25.455 Base-Backbone interact. energy: 0.995 local terms energy: -72.038727 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.134206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.134206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.134206 (E_RNA) where: Base-Base interactions energy: -22.091 where: short stacking energy: -21.305 Base-Backbone interact. energy: -0.684 local terms energy: -66.359736 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -240.176072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.176072 (E_RNA) where: Base-Base interactions energy: -148.562 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.562 local terms energy: -91.052248 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -247.465102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.465102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.465102 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.262 local terms energy: -93.643993 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -26.002 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -209.128764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.128764 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.298 local terms energy: -87.666788 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -202.934294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.934294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.934294 (E_RNA) where: Base-Base interactions energy: -129.276 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.447 local terms energy: -73.212125 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -18.224 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -141.057791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.057791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.057791 (E_RNA) where: Base-Base interactions energy: -65.231 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.122 local terms energy: -75.704170 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -13.597 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.643989 (E_RNA) where: Base-Base interactions energy: -89.528 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.034 local terms energy: -78.081930 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -10.002 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -116.402319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.402319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.402319 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.811 local terms energy: -71.641353 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -121.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508583 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -42.127 Base-Backbone interact. energy: -1.088 local terms energy: -65.235578 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -187.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.627038 (E_RNA) where: Base-Base interactions energy: -132.049 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.236 local terms energy: -55.342812 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.632492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632492 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -36.044 Base-Backbone interact. energy: 0.057 local terms energy: -70.590032 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -270.411134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.411134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.411134 (E_RNA) where: Base-Base interactions energy: -180.017 where: short stacking energy: -85.269 Base-Backbone interact. energy: 3.386 local terms energy: -93.780488 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -222.089656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.089656 (E_RNA) where: Base-Base interactions energy: -138.079 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.604 local terms energy: -83.407025 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -225.436499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436499 (E_RNA) where: Base-Base interactions energy: -143.492 where: short stacking energy: -51.601 Base-Backbone interact. energy: -0.375 local terms energy: -81.569765 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -10.666 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: 6 Temperature: 1.050000 Total energy: -209.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.940780 (E_RNA) where: Base-Base interactions energy: -131.684 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.397 local terms energy: -77.859760 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -12.609 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -186.650748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.650748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.650748 (E_RNA) where: Base-Base interactions energy: -103.524 where: short stacking energy: -54.966 Base-Backbone interact. energy: -0.327 local terms energy: -82.799719 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -14.002 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -120.045091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.045091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.045091 (E_RNA) where: Base-Base interactions energy: -56.110 where: short stacking energy: -41.847 Base-Backbone interact. energy: -0.053 local terms energy: -63.881564 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -114.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426718 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -45.573 Base-Backbone interact. energy: 0.105 local terms energy: -66.528123 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -110.816653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816653 (E_RNA) where: Base-Base interactions energy: -37.798 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.023 local terms energy: -72.995633 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -7.663 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: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -237.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.929195 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -74.072 Base-Backbone interact. energy: -0.098 local terms energy: -77.119470 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -108.952302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.952302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.952302 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.004 local terms energy: -65.925080 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -11.785 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -246.247131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.247131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.247131 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.271 local terms energy: -87.300806 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -22.476 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -235.616603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.616603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.616603 (E_RNA) where: Base-Base interactions energy: -148.396 where: short stacking energy: -66.556 Base-Backbone interact. energy: -1.329 local terms energy: -85.892332 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -226.962217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962217 (E_RNA) where: Base-Base interactions energy: -142.428 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.549 local terms energy: -83.985226 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -185.550791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.550791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.550791 (E_RNA) where: Base-Base interactions energy: -109.637 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.080 local terms energy: -75.833852 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -223.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.581443 (E_RNA) where: Base-Base interactions energy: -138.569 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.111 local terms energy: -84.901519 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -129.460374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460374 (E_RNA) where: Base-Base interactions energy: -57.484 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.314 local terms energy: -71.662861 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -113.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.700125 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -42.130 Base-Backbone interact. energy: -0.161 local terms energy: -62.070027 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.650 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -239.076006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.076006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.076006 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -70.306 Base-Backbone interact. energy: -0.891 local terms energy: -80.657871 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -95.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869677 (E_RNA) where: Base-Base interactions energy: -43.559 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.359 local terms energy: -51.951719 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -97.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604341 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -35.899 Base-Backbone interact. energy: 3.658 local terms energy: -58.639247 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -247.356977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.356977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.356977 (E_RNA) where: Base-Base interactions energy: -143.790 where: short stacking energy: -64.293 Base-Backbone interact. energy: -2.563 local terms energy: -101.003360 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -259.038019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.038019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.038019 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -77.713 Base-Backbone interact. energy: 0.077 local terms energy: -88.690312 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -210.637205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.637205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.637205 (E_RNA) where: Base-Base interactions energy: -135.509 where: short stacking energy: -54.074 Base-Backbone interact. energy: 0.416 local terms energy: -75.544290 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -13.952 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: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -187.795990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.795990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.795990 (E_RNA) where: Base-Base interactions energy: -111.243 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.597 local terms energy: -75.956098 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -213.801911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.801911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.801911 (E_RNA) where: Base-Base interactions energy: -129.208 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.402 local terms energy: -84.192001 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -125.874167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.874167 (E_RNA) where: Base-Base interactions energy: -50.943 where: short stacking energy: -50.647 Base-Backbone interact. energy: 0.016 local terms energy: -74.948055 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -248.322442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.322442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.322442 (E_RNA) where: Base-Base interactions energy: -153.397 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.093 local terms energy: -94.831928 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -116.424308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424308 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.070 local terms energy: -70.518176 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -5.302 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -102.178605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178605 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -34.396 Base-Backbone interact. energy: 1.587 local terms energy: -53.466408 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -104.472809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.472809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.472809 (E_RNA) where: Base-Base interactions energy: -36.029 where: short stacking energy: -32.114 Base-Backbone interact. energy: -0.347 local terms energy: -68.096912 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -227.101834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.101834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.101834 (E_RNA) where: Base-Base interactions energy: -136.834 where: short stacking energy: -72.361 Base-Backbone interact. energy: 0.237 local terms energy: -90.504631 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -261.060897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060897 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.056 local terms energy: -82.927644 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -247.480147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.480147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.480147 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.375 local terms energy: -84.421209 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -13.933 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -222.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125702 (E_RNA) where: Base-Base interactions energy: -134.217 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.003 local terms energy: -87.906361 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -19.801 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -199.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.857778 (E_RNA) where: Base-Base interactions energy: -131.480 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.261 local terms energy: -68.117325 where: bonds (distance) C4'-P energy: -4.934 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -243.292660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.292660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.292660 (E_RNA) where: Base-Base interactions energy: -165.939 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.385 local terms energy: -76.968353 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -15.980 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -107.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.780051 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.313 local terms energy: -67.378934 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.251 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -135.450600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.450600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.450600 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -35.851 Base-Backbone interact. energy: -1.300 local terms energy: -65.528549 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -111.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144537 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -35.299 Base-Backbone interact. energy: -0.416 local terms energy: -52.872029 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -97.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.330355 (E_RNA) where: Base-Base interactions energy: -33.369 where: short stacking energy: -19.383 Base-Backbone interact. energy: -0.382 local terms energy: -63.579990 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -263.688486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.688486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.688486 (E_RNA) where: Base-Base interactions energy: -175.294 where: short stacking energy: -74.338 Base-Backbone interact. energy: -0.202 local terms energy: -88.192344 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -218.415083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.415083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.415083 (E_RNA) where: Base-Base interactions energy: -128.613 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.125 local terms energy: -89.677227 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -18.739 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -279.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.064326 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -79.791 Base-Backbone interact. energy: 1.718 local terms energy: -86.930011 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -219.602527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602527 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.140 local terms energy: -85.549673 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -257.013147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.013147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.013147 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.368 local terms energy: -91.400504 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -162.454645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.454645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.454645 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -45.648 Base-Backbone interact. energy: -0.070 local terms energy: -80.370495 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -124.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.611289 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.298 local terms energy: -66.048371 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -105.799431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.799431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799431 (E_RNA) where: Base-Base interactions energy: -28.818 where: short stacking energy: -27.430 Base-Backbone interact. energy: -1.673 local terms energy: -75.308599 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -105.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.500204 (E_RNA) where: Base-Base interactions energy: -41.968 where: short stacking energy: -29.592 Base-Backbone interact. energy: -1.778 local terms energy: -61.753617 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -96.080643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.080643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.080643 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -33.814 Base-Backbone interact. energy: -0.205 local terms energy: -60.820447 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -11.838 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -269.706015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.706015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.706015 (E_RNA) where: Base-Base interactions energy: -169.517 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.034 local terms energy: -100.155225 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -19.950 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -281.136095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.136095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.136095 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -77.068 Base-Backbone interact. energy: -2.708 local terms energy: -88.960206 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -228.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.815096 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.015 local terms energy: -85.547667 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -17.293 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: 11 Temperature: 1.050000 Total energy: -289.819102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.819102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.819102 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.572 local terms energy: -87.829881 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -216.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.072749 (E_RNA) where: Base-Base interactions energy: -134.467 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.101 local terms energy: -81.505294 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -16.864 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -168.205303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.205303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.205303 (E_RNA) where: Base-Base interactions energy: -85.752 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.278 local terms energy: -82.175856 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -119.802170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802170 (E_RNA) where: Base-Base interactions energy: -36.898 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.681 local terms energy: -82.222998 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -138.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768944 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -43.838 Base-Backbone interact. energy: 0.334 local terms energy: -69.978577 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -9.754 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: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -95.962860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.962860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962860 (E_RNA) where: Base-Base interactions energy: -29.251 where: short stacking energy: -27.969 Base-Backbone interact. energy: 1.340 local terms energy: -68.051925 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -101.559302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.559302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.559302 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -35.344 Base-Backbone interact. energy: -0.286 local terms energy: -58.056177 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -286.980525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980525 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -85.404 Base-Backbone interact. energy: -1.566 local terms energy: -93.773141 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -267.960575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.960575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.960575 (E_RNA) where: Base-Base interactions energy: -168.596 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.309 local terms energy: -99.054900 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -292.805826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.805826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.805826 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.232 local terms energy: -101.458390 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -191.540481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.540481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.540481 (E_RNA) where: Base-Base interactions energy: -105.783 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.160 local terms energy: -85.598282 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -200.094921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.094921 (E_RNA) where: Base-Base interactions energy: -125.741 where: short stacking energy: -63.913 Base-Backbone interact. energy: 0.739 local terms energy: -75.092838 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -178.245806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.245806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.245806 (E_RNA) where: Base-Base interactions energy: -109.614 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.138 local terms energy: -68.494179 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -122.887756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.887756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887756 (E_RNA) where: Base-Base interactions energy: -59.879 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.115 local terms energy: -62.893866 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.764 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -114.598534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598534 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -40.902 Base-Backbone interact. energy: 1.227 local terms energy: -65.586204 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -7.953 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -110.581548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.581548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.581548 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.713 local terms energy: -62.849353 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -8.616 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -101.482526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.482526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482526 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -34.607 Base-Backbone interact. energy: 0.274 local terms energy: -55.621708 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -290.845834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.845834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.845834 (E_RNA) where: Base-Base interactions energy: -194.874 where: short stacking energy: -82.826 Base-Backbone interact. energy: -1.183 local terms energy: -94.789411 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -302.452980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.452980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452980 (E_RNA) where: Base-Base interactions energy: -203.525 where: short stacking energy: -74.103 Base-Backbone interact. energy: 0.192 local terms energy: -99.120261 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -251.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.784864 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -79.684 Base-Backbone interact. energy: -0.610 local terms energy: -88.802079 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -203.069879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.069879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069879 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.643 local terms energy: -77.648097 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -161.064021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.064021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.064021 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.348 local terms energy: -75.961986 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -184.463299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.463299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.463299 (E_RNA) where: Base-Base interactions energy: -108.330 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.167 local terms energy: -75.966484 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -120.841664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.841664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.841664 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.047 local terms energy: -71.009624 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -122.077897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077897 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.931 local terms energy: -68.499911 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -96.359838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359838 (E_RNA) where: Base-Base interactions energy: -33.338 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.168 local terms energy: -62.853574 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -99.083060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.083060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.083060 (E_RNA) where: Base-Base interactions energy: -28.964 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.027 local terms energy: -70.092549 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -312.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141149 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.388 local terms energy: -110.938280 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.426 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -287.614879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.614879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.614879 (E_RNA) where: Base-Base interactions energy: -189.087 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.349 local terms energy: -98.178648 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -259.633635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.633635 (E_RNA) where: Base-Base interactions energy: -173.754 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.146 local terms energy: -85.733848 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -21.920 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -228.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.807973 (E_RNA) where: Base-Base interactions energy: -137.287 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.086 local terms energy: -91.434170 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -207.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.999496 (E_RNA) where: Base-Base interactions energy: -127.275 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.130 local terms energy: -80.594168 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -140.203000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.203000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.203000 (E_RNA) where: Base-Base interactions energy: -51.440 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.043 local terms energy: -88.720183 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -114.283325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.283325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283325 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.401 local terms energy: -51.855891 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -107.366112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.366112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.366112 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.151 local terms energy: -68.346681 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -103.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087574 (E_RNA) where: Base-Base interactions energy: -44.289 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.189 local terms energy: -58.609713 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.710152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.710152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.710152 (E_RNA) where: Base-Base interactions energy: -34.063 where: short stacking energy: -29.518 Base-Backbone interact. energy: -0.479 local terms energy: -57.168118 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 1.427 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -302.933950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.933950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.933950 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.068 local terms energy: -95.860595 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -299.568660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.568660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.568660 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.068 local terms energy: -94.119750 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -272.900740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.900740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.900740 (E_RNA) where: Base-Base interactions energy: -180.881 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.077 local terms energy: -91.942528 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -14.697 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -202.488953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.488953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.488953 (E_RNA) where: Base-Base interactions energy: -116.964 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.862 local terms energy: -84.663070 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -13.388 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -206.173837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.173837 (E_RNA) where: Base-Base interactions energy: -124.365 where: short stacking energy: -58.353 Base-Backbone interact. energy: 1.147 local terms energy: -82.956207 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -118.691273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.691273 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.062 local terms energy: -63.063493 where: bonds (distance) C4'-P energy: -4.899 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.668448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.668448 (E_RNA) where: Base-Base interactions energy: -52.673 where: short stacking energy: -35.505 Base-Backbone interact. energy: -0.018 local terms energy: -64.977178 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -107.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228444 (E_RNA) where: Base-Base interactions energy: -36.415 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.271 local terms energy: -70.541850 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -100.683491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.683491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.683491 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.309 local terms energy: -61.999623 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -3.855 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -96.547516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.547516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.547516 (E_RNA) where: Base-Base interactions energy: -35.478 where: short stacking energy: -30.914 Base-Backbone interact. energy: -0.178 local terms energy: -60.891480 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -329.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085182 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.002 local terms energy: -105.510205 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -302.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.650490 (E_RNA) where: Base-Base interactions energy: -202.407 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.671 local terms energy: -99.572246 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.174 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -208.951456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.951456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.951456 (E_RNA) where: Base-Base interactions energy: -123.799 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.227 local terms energy: -84.925049 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -273.258551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258551 (E_RNA) where: Base-Base interactions energy: -185.423 where: short stacking energy: -84.167 Base-Backbone interact. energy: -1.112 local terms energy: -86.723603 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -206.575067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.575067 (E_RNA) where: Base-Base interactions energy: -121.592 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.151 local terms energy: -84.832269 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -115.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.156572 (E_RNA) where: Base-Base interactions energy: -52.180 where: short stacking energy: -45.045 Base-Backbone interact. energy: 0.139 local terms energy: -63.115191 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -9.883 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -128.343036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.343036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.343036 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.046 local terms energy: -72.041725 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -107.602444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.602444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.602444 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.285 local terms energy: -73.657768 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -9.511 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -111.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059525 (E_RNA) where: Base-Base interactions energy: -44.816 where: short stacking energy: -38.032 Base-Backbone interact. energy: -0.254 local terms energy: -65.989427 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.390123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.390123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.390123 (E_RNA) where: Base-Base interactions energy: -41.270 where: short stacking energy: -34.562 Base-Backbone interact. energy: 2.002 local terms energy: -64.122081 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -3.095 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -318.569056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.569056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569056 (E_RNA) where: Base-Base interactions energy: -212.393 where: short stacking energy: -101.255 Base-Backbone interact. energy: -0.003 local terms energy: -106.173396 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -11.498 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -305.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.671386 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.002 local terms energy: -103.984618 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -235.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746111 (E_RNA) where: Base-Base interactions energy: -140.020 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.326 local terms energy: -95.399457 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -302.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.544165 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.009 local terms energy: -102.061060 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -225.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.991417 (E_RNA) where: Base-Base interactions energy: -129.325 where: short stacking energy: -79.216 Base-Backbone interact. energy: 0.111 local terms energy: -96.777343 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.025 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -131.790902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.790902 (E_RNA) where: Base-Base interactions energy: -62.933 where: short stacking energy: -50.556 Base-Backbone interact. energy: 1.080 local terms energy: -69.937742 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -6.074 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -119.211653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211653 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.417 local terms energy: -68.791980 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -113.110204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.110204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.110204 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.107 local terms energy: -64.824414 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -1.959 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361507 (E_RNA) where: Base-Base interactions energy: -40.050 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.728 local terms energy: -64.583852 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.708 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -101.962054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.962054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.962054 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -35.891 Base-Backbone interact. energy: 3.039 local terms energy: -65.659820 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -311.519299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.519299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519299 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.368 local terms energy: -104.014637 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -24.507 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -316.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.954671 (E_RNA) where: Base-Base interactions energy: -203.629 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.925 local terms energy: -112.400551 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -304.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.050180 (E_RNA) where: Base-Base interactions energy: -202.729 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.884 local terms energy: -100.436565 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -26.774 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -223.776021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776021 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -71.782 Base-Backbone interact. energy: -0.014 local terms energy: -87.960758 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -200.667254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667254 (E_RNA) where: Base-Base interactions energy: -119.267 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.184 local terms energy: -81.216288 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -137.984383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.984383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.984383 (E_RNA) where: Base-Base interactions energy: -58.853 where: short stacking energy: -41.707 Base-Backbone interact. energy: 0.860 local terms energy: -79.991949 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.126 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -148.956872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.956872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.956872 (E_RNA) where: Base-Base interactions energy: -77.526 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.100 local terms energy: -71.330313 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -10.268 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -101.684783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684783 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -35.672 Base-Backbone interact. energy: 0.442 local terms energy: -66.455064 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -109.181108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.181108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.181108 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.880 local terms energy: -63.591939 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -98.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.459280 (E_RNA) where: Base-Base interactions energy: -27.012 where: short stacking energy: -27.012 Base-Backbone interact. energy: 0.155 local terms energy: -71.602344 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -309.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.312096 (E_RNA) where: Base-Base interactions energy: -218.284 where: short stacking energy: -84.007 Base-Backbone interact. energy: -2.469 local terms energy: -88.558820 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -324.165626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.165626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165626 (E_RNA) where: Base-Base interactions energy: -222.129 where: short stacking energy: -102.718 Base-Backbone interact. energy: 0.027 local terms energy: -102.064240 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.684 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -314.930280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.930280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.930280 (E_RNA) where: Base-Base interactions energy: -213.524 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.201 local terms energy: -101.204913 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.234 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -230.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.535944 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.315 local terms energy: -89.482055 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -207.253094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.253094 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.621 local terms energy: -84.447740 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -160.566170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.566170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.566170 (E_RNA) where: Base-Base interactions energy: -79.128 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.239 local terms energy: -81.199237 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -118.522191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.522191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.522191 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.583 local terms energy: -74.488006 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -113.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.602822 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -35.836 Base-Backbone interact. energy: 0.011 local terms energy: -67.331857 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -7.987 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: 19 Temperature: 1.300000 Total energy: -100.415179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.415179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.415179 (E_RNA) where: Base-Base interactions energy: -38.250 where: short stacking energy: -35.686 Base-Backbone interact. energy: -0.035 local terms energy: -62.130647 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -4.952 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -93.991179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991179 (E_RNA) where: Base-Base interactions energy: -29.044 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.098 local terms energy: -64.848530 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -2.259 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: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -325.855135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.855135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.855135 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.684 local terms energy: -103.283594 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -299.266695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.266695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266695 (E_RNA) where: Base-Base interactions energy: -200.113 where: short stacking energy: -83.090 Base-Backbone interact. energy: -0.551 local terms energy: -98.602303 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -25.151 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -314.304146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.304146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304146 (E_RNA) where: Base-Base interactions energy: -211.721 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.015 local terms energy: -102.567849 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -232.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786862 (E_RNA) where: Base-Base interactions energy: -139.097 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.579 local terms energy: -93.110838 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -22.156 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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -202.217589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.217589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.217589 (E_RNA) where: Base-Base interactions energy: -115.467 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.709 local terms energy: -86.041155 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -151.223407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.223407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.223407 (E_RNA) where: Base-Base interactions energy: -82.745 where: short stacking energy: -43.959 Base-Backbone interact. energy: -1.620 local terms energy: -66.858312 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -9.011 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -153.307285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.307285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.307285 (E_RNA) where: Base-Base interactions energy: -85.882 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.292 local terms energy: -67.133366 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -8.869 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -112.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.107406 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.094 local terms energy: -64.421739 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -0.274 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -101.617913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.617913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617913 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.540 local terms energy: -64.696067 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 1.899 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: 20 Temperature: 1.350000 Total energy: -103.818992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.818992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.818992 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.389 local terms energy: -68.909444 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -325.721898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.721898 (E_RNA) where: Base-Base interactions energy: -222.632 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.064 local terms energy: -103.026071 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -9.691 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -323.563753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563753 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.117 local terms energy: -101.442498 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -32.868 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -289.350675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.350675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.350675 (E_RNA) where: Base-Base interactions energy: -198.435 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.001 local terms energy: -90.914407 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -219.481065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.481065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.481065 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.180 local terms energy: -83.174571 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -21.294 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -222.170711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.170711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.170711 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.159 local terms energy: -84.931101 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -121.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.673670 (E_RNA) where: Base-Base interactions energy: -58.658 where: short stacking energy: -36.243 Base-Backbone interact. energy: 0.536 local terms energy: -63.551273 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -159.268354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.268354 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.668 local terms energy: -69.739645 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -109.126591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.126591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.126591 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -35.644 Base-Backbone interact. energy: 5.614 local terms energy: -73.291769 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -101.027285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.027285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.027285 (E_RNA) where: Base-Base interactions energy: -46.457 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.505 local terms energy: -54.065384 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: 4.128 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -113.031282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.031282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.031282 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -43.056 Base-Backbone interact. energy: 2.569 local terms energy: -64.910368 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -11.147 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -327.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.708696 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -101.509 Base-Backbone interact. energy: -2.067 local terms energy: -103.510464 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -316.815990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.815990 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.001 local terms energy: -101.242692 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -299.580186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.580186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.580186 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.004 local terms energy: -95.858152 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -228.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.364270 (E_RNA) where: Base-Base interactions energy: -141.387 where: short stacking energy: -71.742 Base-Backbone interact. energy: -2.094 local terms energy: -84.882479 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -216.338115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.338115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.338115 (E_RNA) where: Base-Base interactions energy: -130.369 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.087 local terms energy: -85.881689 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -129.948731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.948731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.948731 (E_RNA) where: Base-Base interactions energy: -57.088 where: short stacking energy: -47.493 Base-Backbone interact. energy: 0.215 local terms energy: -73.076161 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -177.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.395587 (E_RNA) where: Base-Base interactions energy: -108.694 where: short stacking energy: -64.750 Base-Backbone interact. energy: -0.019 local terms energy: -68.682890 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -119.598389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.598389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.598389 (E_RNA) where: Base-Base interactions energy: -61.499 where: short stacking energy: -43.267 Base-Backbone interact. energy: -0.186 local terms energy: -57.914003 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.690 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: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -98.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.918128 (E_RNA) where: Base-Base interactions energy: -36.277 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.599 local terms energy: -62.042059 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -91.214640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.214640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214640 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.531 local terms energy: -54.957349 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -7.875 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -1.572 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -324.804947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.804947 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.150 local terms energy: -106.654050 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -27.097 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -310.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967050 (E_RNA) where: Base-Base interactions energy: -211.097 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.743 local terms energy: -99.126602 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -25.031 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -310.457374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.457374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.457374 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.307 local terms energy: -102.335117 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -216.937411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.937411 (E_RNA) where: Base-Base interactions energy: -126.428 where: short stacking energy: -63.642 Base-Backbone interact. energy: 0.448 local terms energy: -90.957002 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -217.686749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686749 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.003 local terms energy: -80.791605 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -188.479649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.479649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.479649 (E_RNA) where: Base-Base interactions energy: -113.841 where: short stacking energy: -53.095 Base-Backbone interact. energy: -0.182 local terms energy: -74.456858 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -11.780 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -118.205464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.205464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.205464 (E_RNA) where: Base-Base interactions energy: -52.563 where: short stacking energy: -45.582 Base-Backbone interact. energy: -0.558 local terms energy: -65.084142 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -107.038715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.038715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.038715 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.024 local terms energy: -74.059969 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -10.445 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -106.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169988 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.634 local terms energy: -69.402581 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -4.208 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -99.515895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.515895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.515895 (E_RNA) where: Base-Base interactions energy: -29.214 where: short stacking energy: -29.214 Base-Backbone interact. energy: -0.064 local terms energy: -70.237469 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -318.491747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491747 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -99.400 Base-Backbone interact. energy: -1.735 local terms energy: -103.752623 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -302.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130444 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.947 local terms energy: -96.313076 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -26.924 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -317.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420066 (E_RNA) where: Base-Base interactions energy: -214.486 where: short stacking energy: -100.716 Base-Backbone interact. energy: -1.416 local terms energy: -101.517772 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -29.107 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -238.550481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.550481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.550481 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.185 local terms energy: -95.439829 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -227.312100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.312100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.312100 (E_RNA) where: Base-Base interactions energy: -137.245 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.001 local terms energy: -90.065773 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -206.154167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154167 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -58.037 Base-Backbone interact. energy: -0.265 local terms energy: -79.859550 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -7.871 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -113.819704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819704 (E_RNA) where: Base-Base interactions energy: -54.207 where: short stacking energy: -43.165 Base-Backbone interact. energy: 1.100 local terms energy: -60.712641 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -12.408 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -101.119095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.119095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.119095 (E_RNA) where: Base-Base interactions energy: -48.972 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.458 local terms energy: -51.689106 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 0.158 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -97.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.671293 (E_RNA) where: Base-Base interactions energy: -37.928 where: short stacking energy: -29.518 Base-Backbone interact. energy: 0.463 local terms energy: -60.206070 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.320251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.320251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.320251 (E_RNA) where: Base-Base interactions energy: -39.139 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.199 local terms energy: -73.982440 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.592 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -318.836798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.836798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.836798 (E_RNA) where: Base-Base interactions energy: -212.906 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.169 local terms energy: -105.762572 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.070 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -319.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.729772 (E_RNA) where: Base-Base interactions energy: -215.200 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.332 local terms energy: -104.197930 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -28.913 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -297.634646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.634646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.634646 (E_RNA) where: Base-Base interactions energy: -198.426 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.517 local terms energy: -98.691361 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -12.821 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -213.763743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.763743 (E_RNA) where: Base-Base interactions energy: -124.242 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.276 local terms energy: -89.244863 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -186.981526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.981526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981526 (E_RNA) where: Base-Base interactions energy: -115.715 where: short stacking energy: -58.470 Base-Backbone interact. energy: 0.280 local terms energy: -71.546464 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -183.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.176915 (E_RNA) where: Base-Base interactions energy: -104.622 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.135 local terms energy: -78.420675 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -110.889269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.889269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.889269 (E_RNA) where: Base-Base interactions energy: -42.343 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.033 local terms energy: -68.512408 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -7.837 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -95.631309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.631309 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -28.341 Base-Backbone interact. energy: -0.190 local terms energy: -66.843790 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -3.594 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -106.634622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.634622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.634622 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -17.795 Base-Backbone interact. energy: -0.217 local terms energy: -61.724628 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -94.656531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.656531 (E_RNA) where: Base-Base interactions energy: -36.945 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.359 local terms energy: -57.352693 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -326.810209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.810209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.810209 (E_RNA) where: Base-Base interactions energy: -215.872 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.864 local terms energy: -110.074163 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.884 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -327.810714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.810714 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -101.854 Base-Backbone interact. energy: -1.734 local terms energy: -104.073774 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -29.573 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -297.568707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568707 (E_RNA) where: Base-Base interactions energy: -193.048 where: short stacking energy: -83.527 Base-Backbone interact. energy: -0.217 local terms energy: -104.304579 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.507 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -204.535926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.535926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.535926 (E_RNA) where: Base-Base interactions energy: -122.099 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.091 local terms energy: -82.345738 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -204.647644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.647644 (E_RNA) where: Base-Base interactions energy: -117.733 where: short stacking energy: -62.536 Base-Backbone interact. energy: 2.636 local terms energy: -89.551230 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -197.368671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.368671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368671 (E_RNA) where: Base-Base interactions energy: -112.478 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.168 local terms energy: -84.722436 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -114.966412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.966412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.966412 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.220 local terms energy: -69.195730 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -103.693552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.693552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.693552 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.268 local terms energy: -63.898201 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -7.346 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -102.355547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.355547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.355547 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -27.514 Base-Backbone interact. energy: 0.106 local terms energy: -69.288221 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.683 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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -97.105124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.105124 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -15.464 Base-Backbone interact. energy: -0.998 local terms energy: -59.537229 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 4.334 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -322.479247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.479247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.479247 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.621 local terms energy: -111.485538 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -301.927876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.927876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927876 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.217 local terms energy: -98.841726 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -298.451335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.451335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.451335 (E_RNA) where: Base-Base interactions energy: -201.877 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.718 local terms energy: -95.856441 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -218.819140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.819140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.819140 (E_RNA) where: Base-Base interactions energy: -129.008 where: short stacking energy: -77.094 Base-Backbone interact. energy: 1.199 local terms energy: -91.009985 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -21.531 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -202.630483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.630483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630483 (E_RNA) where: Base-Base interactions energy: -114.497 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.174 local terms energy: -87.959397 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -197.836225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.836225 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.083 local terms energy: -72.953952 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -113.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302771 (E_RNA) where: Base-Base interactions energy: -43.059 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.331 local terms energy: -69.912176 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -6.362 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -109.971605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.971605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.971605 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.402 local terms energy: -60.615258 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -3.824 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -105.566052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.566052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.566052 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.707 local terms energy: -64.683367 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.383 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -99.354292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.354292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.354292 (E_RNA) where: Base-Base interactions energy: -44.539 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.326 local terms energy: -54.489652 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: 4.564 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -314.656729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656729 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.003 local terms energy: -107.952034 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.246 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -302.970253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970253 (E_RNA) where: Base-Base interactions energy: -200.884 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.107 local terms energy: -101.979409 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -23.899 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -310.845424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.845424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.845424 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -95.575 Base-Backbone interact. energy: -0.779 local terms energy: -98.186291 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -222.890519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.890519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890519 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.194 local terms energy: -84.838601 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -20.572 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -201.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.930254 (E_RNA) where: Base-Base interactions energy: -122.518 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.954 local terms energy: -78.458036 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -201.666974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.666974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666974 (E_RNA) where: Base-Base interactions energy: -113.788 where: short stacking energy: -58.257 Base-Backbone interact. energy: -1.271 local terms energy: -86.607501 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -110.644597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.644597 (E_RNA) where: Base-Base interactions energy: -42.761 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.219 local terms energy: -67.664406 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -111.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.637658 (E_RNA) where: Base-Base interactions energy: -43.822 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.469 local terms energy: -67.346327 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -7.590 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -104.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720232 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -20.344 Base-Backbone interact. energy: -0.373 local terms energy: -70.514099 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -2.447 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -91.077422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.077422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.077422 (E_RNA) where: Base-Base interactions energy: -35.481 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.283 local terms energy: -55.312533 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -308.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.645975 (E_RNA) where: Base-Base interactions energy: -212.622 where: short stacking energy: -77.265 Base-Backbone interact. energy: -1.116 local terms energy: -94.907716 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -323.250892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.250892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250892 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.001 local terms energy: -105.914789 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -314.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.523978 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -93.079 Base-Backbone interact. energy: -0.335 local terms energy: -103.348188 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -211.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452975 (E_RNA) where: Base-Base interactions energy: -117.212 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.057 local terms energy: -94.184252 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -19.026 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -191.527748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.527748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.527748 (E_RNA) where: Base-Base interactions energy: -104.223 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.281 local terms energy: -87.023580 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -214.548029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.548029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.548029 (E_RNA) where: Base-Base interactions energy: -130.768 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.013 local terms energy: -83.767869 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -111.019877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.019877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.019877 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.185 local terms energy: -68.097135 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.469039 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -25.493 Base-Backbone interact. energy: 0.741 local terms energy: -60.599755 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -101.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.995452 (E_RNA) where: Base-Base interactions energy: -26.279 where: short stacking energy: -26.279 Base-Backbone interact. energy: -0.179 local terms energy: -75.537552 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -113.228282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228282 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.089 local terms energy: -73.407743 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -332.170822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.170822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.170822 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.833 local terms energy: -107.979974 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.842 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -292.469621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.469621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.469621 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.661 local terms energy: -93.515544 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -315.920435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.920435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.920435 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.274 local terms energy: -100.004583 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.107 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -211.635133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.635133 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.116 local terms energy: -78.912190 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -18.224 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -218.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.859345 (E_RNA) where: Base-Base interactions energy: -129.847 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.148 local terms energy: -88.865068 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -189.598498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.598498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.598498 (E_RNA) where: Base-Base interactions energy: -108.864 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.189 local terms energy: -80.545780 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -12.002 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -117.634287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.634287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.634287 (E_RNA) where: Base-Base interactions energy: -46.935 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.069 local terms energy: -70.631009 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -124.641260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.641260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.641260 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -44.792 Base-Backbone interact. energy: -0.067 local terms energy: -74.766183 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -8.367 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -98.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.216996 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -33.979 Base-Backbone interact. energy: -0.039 local terms energy: -64.199069 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.057028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.057028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.057028 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.406 local terms energy: -54.300675 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -6.943 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -325.788191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.788191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788191 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.005 local terms energy: -109.198545 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -18.213 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -293.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.229246 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.225 local terms energy: -102.716121 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -317.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.351897 (E_RNA) where: Base-Base interactions energy: -213.435 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.151 local terms energy: -103.766549 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -31.247 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -209.120225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.120225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.120225 (E_RNA) where: Base-Base interactions energy: -126.513 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.080 local terms energy: -82.527611 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -218.889570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889570 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.078 local terms energy: -85.589156 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -173.437042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.437042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.437042 (E_RNA) where: Base-Base interactions energy: -103.232 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.343 local terms energy: -69.862059 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -7.787 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -130.958031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.958031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.958031 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -43.127 Base-Backbone interact. energy: 2.681 local terms energy: -81.270038 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -105.824981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.824981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.824981 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.231 local terms energy: -63.552093 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -132.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.355014 (E_RNA) where: Base-Base interactions energy: -71.622 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.657 local terms energy: -60.076091 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -5.907 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -106.305262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.305262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.305262 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.139 local terms energy: -63.735762 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -325.447535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.447535 (E_RNA) where: Base-Base interactions energy: -224.686 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.002 local terms energy: -100.758904 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -29.317 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -302.540889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540889 (E_RNA) where: Base-Base interactions energy: -201.636 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.120 local terms energy: -100.785139 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -304.923934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.923934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.923934 (E_RNA) where: Base-Base interactions energy: -203.687 where: short stacking energy: -94.902 Base-Backbone interact. energy: 0.301 local terms energy: -101.537881 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -29.294 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -190.139523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.139523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.139523 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.574 local terms energy: -84.648278 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -207.455787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.455787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.455787 (E_RNA) where: Base-Base interactions energy: -124.405 where: short stacking energy: -58.565 Base-Backbone interact. energy: -0.101 local terms energy: -82.949474 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.889 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -194.817506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.817506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.817506 (E_RNA) where: Base-Base interactions energy: -118.805 where: short stacking energy: -48.561 Base-Backbone interact. energy: -1.180 local terms energy: -74.832565 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -117.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.027575 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.067 local terms energy: -68.151815 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -103.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.096965 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -34.107 Base-Backbone interact. energy: 0.870 local terms energy: -67.118614 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -98.925226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.925226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925226 (E_RNA) where: Base-Base interactions energy: -41.125 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.243 local terms energy: -57.557571 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -1.706 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -108.812480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.812480 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.220 local terms energy: -65.270671 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -319.177943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.177943 (E_RNA) where: Base-Base interactions energy: -213.981 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.595 local terms energy: -104.601108 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -315.126771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.126771 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.946 local terms energy: -95.878869 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -291.775817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.775817 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.389 local terms energy: -95.889806 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -214.423333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.423333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.423333 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.158 local terms energy: -80.466777 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -176.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.423537 (E_RNA) where: Base-Base interactions energy: -100.659 where: short stacking energy: -48.256 Base-Backbone interact. energy: 0.323 local terms energy: -76.086902 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -9.854 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -182.301071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.301071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301071 (E_RNA) where: Base-Base interactions energy: -105.837 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.727 local terms energy: -75.737355 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.788967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.788967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788967 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -24.739 Base-Backbone interact. energy: -0.618 local terms energy: -59.115964 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: 7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -111.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.396200 (E_RNA) where: Base-Base interactions energy: -42.636 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.112 local terms energy: -68.648326 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -110.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.673431 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -40.299 Base-Backbone interact. energy: 0.686 local terms energy: -68.045035 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -8.627 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: 33 Temperature: 1.350000 Total energy: -92.463825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.463825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.463825 (E_RNA) where: Base-Base interactions energy: -45.815 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.482 local terms energy: -46.166434 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: 6.410 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -324.717008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.717008 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.256 local terms energy: -102.755805 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.215 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -320.718169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718169 (E_RNA) where: Base-Base interactions energy: -216.529 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.057 local terms energy: -104.132442 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -294.100876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.100876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.100876 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.441 local terms energy: -97.771195 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.234 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -232.738669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.738669 (E_RNA) where: Base-Base interactions energy: -138.769 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.214 local terms energy: -93.756101 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -188.592309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.592309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.592309 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -63.990 Base-Backbone interact. energy: -1.330 local terms energy: -86.751027 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -15.088 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -178.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.428853 (E_RNA) where: Base-Base interactions energy: -99.230 where: short stacking energy: -53.656 Base-Backbone interact. energy: 1.683 local terms energy: -80.881599 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -14.689 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -121.804266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.804266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.804266 (E_RNA) where: Base-Base interactions energy: -41.278 where: short stacking energy: -41.278 Base-Backbone interact. energy: -0.104 local terms energy: -80.422070 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -101.895580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.895580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895580 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -39.277 Base-Backbone interact. energy: 0.602 local terms energy: -57.892639 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -4.610 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -95.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.037481 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.190 local terms energy: -52.798363 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -107.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.948689 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -34.260 Base-Backbone interact. energy: -0.294 local terms energy: -65.294450 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.175 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -324.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.221925 (E_RNA) where: Base-Base interactions energy: -225.434 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.546 local terms energy: -98.242290 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -26.461 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -325.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.707651 (E_RNA) where: Base-Base interactions energy: -219.978 where: short stacking energy: -97.337 Base-Backbone interact. energy: -1.428 local terms energy: -104.301633 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -32.794 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -287.200118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.200118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.200118 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -85.165 Base-Backbone interact. energy: 1.385 local terms energy: -94.963324 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -22.947 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: 35 Temperature: 1.050000 Total energy: -214.177043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.177043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.177043 (E_RNA) where: Base-Base interactions energy: -131.081 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.802 local terms energy: -82.294581 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -181.589376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589376 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.282 local terms energy: -82.096521 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.891 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -172.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.622657 (E_RNA) where: Base-Base interactions energy: -101.384 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.927 local terms energy: -70.311514 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -116.988856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.988856 (E_RNA) where: Base-Base interactions energy: -49.244 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.292 local terms energy: -67.452723 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -11.684 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -101.234159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.234159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.234159 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -30.996 Base-Backbone interact. energy: -0.276 local terms energy: -65.894428 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -102.732258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.732258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.732258 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.629 local terms energy: -63.381591 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -5.250 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -100.364020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.364020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.364020 (E_RNA) where: Base-Base interactions energy: -30.693 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.128 local terms energy: -69.543514 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -325.014897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.014897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.014897 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.114 local terms energy: -109.821976 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -320.363016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.363016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363016 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -88.970 Base-Backbone interact. energy: -1.204 local terms energy: -108.790662 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -291.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.255303 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.606 local terms energy: -94.263197 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.659 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -201.663149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.663149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.663149 (E_RNA) where: Base-Base interactions energy: -125.620 where: short stacking energy: -63.906 Base-Backbone interact. energy: 0.549 local terms energy: -76.592339 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -199.957279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.957279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.957279 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.167 local terms energy: -77.838811 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -179.668763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.668763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.668763 (E_RNA) where: Base-Base interactions energy: -100.870 where: short stacking energy: -59.680 Base-Backbone interact. energy: -1.244 local terms energy: -77.555269 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -10.199 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -115.556897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.556897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.556897 (E_RNA) where: Base-Base interactions energy: -53.189 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.222 local terms energy: -62.146258 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -102.497731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.497731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497731 (E_RNA) where: Base-Base interactions energy: -36.415 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.166 local terms energy: -65.917047 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -105.268400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268400 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.143 local terms energy: -69.810284 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -93.326089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.326089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326089 (E_RNA) where: Base-Base interactions energy: -31.016 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.262 local terms energy: -62.047960 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.901 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -334.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.818244 (E_RNA) where: Base-Base interactions energy: -227.682 where: short stacking energy: -106.799 Base-Backbone interact. energy: -1.418 local terms energy: -105.718170 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -32.424 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -322.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.344983 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.289 local terms energy: -104.100203 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -29.820 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -295.192232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.192232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.192232 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -77.088 Base-Backbone interact. energy: 0.904 local terms energy: -93.607530 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -240.637058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.637058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.637058 (E_RNA) where: Base-Base interactions energy: -162.314 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.275 local terms energy: -78.048330 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -14.864 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -206.309448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.309448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.309448 (E_RNA) where: Base-Base interactions energy: -129.182 where: short stacking energy: -47.637 Base-Backbone interact. energy: -0.334 local terms energy: -76.792884 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -13.011 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -179.781841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.781841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.781841 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -59.746 Base-Backbone interact. energy: 0.272 local terms energy: -73.982251 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -13.660 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -126.100271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.100271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.100271 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.231 local terms energy: -78.440371 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.888 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -101.945334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.945334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.945334 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.034 local terms energy: -61.488594 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -94.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.897567 (E_RNA) where: Base-Base interactions energy: -27.880 where: short stacking energy: -23.466 Base-Backbone interact. energy: -0.036 local terms energy: -66.981144 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -97.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989696 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.425 local terms energy: -56.686631 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -327.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.826362 (E_RNA) where: Base-Base interactions energy: -214.982 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.345 local terms energy: -112.499401 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -321.282846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282846 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.418 local terms energy: -104.646687 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -291.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793682 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.616 local terms energy: -82.623167 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -19.825 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -238.510913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.510913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.510913 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -63.799 Base-Backbone interact. energy: 0.447 local terms energy: -75.370930 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -194.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.265622 (E_RNA) where: Base-Base interactions energy: -108.546 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.119 local terms energy: -85.601104 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -200.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.027323 (E_RNA) where: Base-Base interactions energy: -121.959 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.117 local terms energy: -77.951780 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -107.065315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065315 (E_RNA) where: Base-Base interactions energy: -35.825 where: short stacking energy: -28.720 Base-Backbone interact. energy: 1.753 local terms energy: -72.993314 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -118.459322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.459322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.459322 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.179 local terms energy: -71.167299 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -5.129 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: 38 Temperature: 1.300000 Total energy: -105.363531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.363531 (E_RNA) where: Base-Base interactions energy: -35.233 where: short stacking energy: -30.106 Base-Backbone interact. energy: 0.231 local terms energy: -70.361206 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -15.772 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -101.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313192 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.106 local terms energy: -60.947529 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -2.849 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -336.375174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.375174 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.870 local terms energy: -108.955270 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -327.197618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.197618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.197618 (E_RNA) where: Base-Base interactions energy: -220.171 where: short stacking energy: -103.534 Base-Backbone interact. energy: -0.725 local terms energy: -106.302473 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.768 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -290.481478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.481478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.481478 (E_RNA) where: Base-Base interactions energy: -200.102 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.207 local terms energy: -90.172532 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -13.633 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -243.490503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.490503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.490503 (E_RNA) where: Base-Base interactions energy: -166.064 where: short stacking energy: -64.697 Base-Backbone interact. energy: -1.504 local terms energy: -75.922591 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -207.256475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.256475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.256475 (E_RNA) where: Base-Base interactions energy: -129.732 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.291 local terms energy: -77.233893 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -185.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.239776 (E_RNA) where: Base-Base interactions energy: -107.503 where: short stacking energy: -56.308 Base-Backbone interact. energy: 1.150 local terms energy: -78.887173 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -18.132 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -118.282201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.282201 (E_RNA) where: Base-Base interactions energy: -54.118 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.127 local terms energy: -64.037786 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -5.222 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -100.564444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.564444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.564444 (E_RNA) where: Base-Base interactions energy: -36.274 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.039 local terms energy: -64.252212 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.238789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.238789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.238789 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -29.715 Base-Backbone interact. energy: -1.330 local terms energy: -77.082248 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -101.995376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.995376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.995376 (E_RNA) where: Base-Base interactions energy: -40.707 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.214 local terms energy: -61.075125 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.884 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -324.657340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.657340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.657340 (E_RNA) where: Base-Base interactions energy: -222.488 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.118 local terms energy: -102.051852 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -29.406 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -331.495500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.495500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.495500 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -101.704 Base-Backbone interact. energy: -1.485 local terms energy: -106.773584 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.356 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -289.004095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.004095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004095 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -74.907 Base-Backbone interact. energy: -1.597 local terms energy: -87.924580 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -9.359 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -246.423438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.423438 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -70.020 Base-Backbone interact. energy: 1.619 local terms energy: -78.730373 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -178.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.551075 (E_RNA) where: Base-Base interactions energy: -108.020 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.158 local terms energy: -70.373433 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -11.460 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -198.482913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.482913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.482913 (E_RNA) where: Base-Base interactions energy: -116.274 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.131 local terms energy: -82.077770 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -126.561748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.561748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.561748 (E_RNA) where: Base-Base interactions energy: -61.035 where: short stacking energy: -45.986 Base-Backbone interact. energy: -0.137 local terms energy: -65.390089 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -102.618164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.618164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.618164 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.233 local terms energy: -61.107529 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -8.528 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -115.839481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.839481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.839481 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -47.337 Base-Backbone interact. energy: 0.949 local terms energy: -63.972909 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.734540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.734540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.734540 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.579 local terms energy: -66.521382 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -2.558 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -331.818172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.818172 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.047 local terms energy: -110.490892 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.432 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -327.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.029600 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.205 local terms energy: -107.673042 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -294.273537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.273537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.273537 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -84.045 Base-Backbone interact. energy: -1.052 local terms energy: -93.095413 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.373 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -249.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.827014 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -68.367 Base-Backbone interact. energy: 0.290 local terms energy: -77.814812 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -15.294 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -194.785797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.785797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.785797 (E_RNA) where: Base-Base interactions energy: -113.404 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.171 local terms energy: -81.210960 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -13.623 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -195.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.407803 (E_RNA) where: Base-Base interactions energy: -126.386 where: short stacking energy: -65.231 Base-Backbone interact. energy: 5.064 local terms energy: -74.085838 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -16.585 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -125.376770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.376770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.376770 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -43.047 Base-Backbone interact. energy: -1.106 local terms energy: -75.977699 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -102.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.933911 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.177 local terms energy: -58.937670 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -113.345443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345443 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.176 local terms energy: -61.864024 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -97.756297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.756297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.756297 (E_RNA) where: Base-Base interactions energy: -29.860 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.145 local terms energy: -67.751576 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -317.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.748592 (E_RNA) where: Base-Base interactions energy: -205.158 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.676 local terms energy: -111.915170 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -31.387 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -331.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983732 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.375 local terms energy: -109.056179 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -292.742411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.742411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.742411 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -86.514 Base-Backbone interact. energy: 0.995 local terms energy: -97.670526 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -250.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.754240 (E_RNA) where: Base-Base interactions energy: -175.073 where: short stacking energy: -64.154 Base-Backbone interact. energy: -0.475 local terms energy: -75.205803 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -193.796572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.796572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.796572 (E_RNA) where: Base-Base interactions energy: -113.730 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.813 local terms energy: -79.253730 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -12.945 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -177.965673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.965673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.965673 (E_RNA) where: Base-Base interactions energy: -98.957 where: short stacking energy: -60.028 Base-Backbone interact. energy: 1.047 local terms energy: -80.056310 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -11.936 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -119.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.795578 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.195 local terms energy: -65.966146 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -107.873407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.873407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.873407 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -33.396 Base-Backbone interact. energy: 0.440 local terms energy: -63.476358 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -6.976 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -110.303142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303142 (E_RNA) where: Base-Base interactions energy: -44.741 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.066 local terms energy: -65.496065 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.569 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -94.610302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.610302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.610302 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -18.155 Base-Backbone interact. energy: -0.237 local terms energy: -60.932969 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -325.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.071382 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -103.591 Base-Backbone interact. energy: 1.132 local terms energy: -105.840835 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -301.485232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.485232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.485232 (E_RNA) where: Base-Base interactions energy: -214.565 where: short stacking energy: -82.061 Base-Backbone interact. energy: -1.815 local terms energy: -85.104604 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -21.763 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -315.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.181572 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.725 local terms energy: -106.942676 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -254.107449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107449 (E_RNA) where: Base-Base interactions energy: -177.708 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.928 local terms energy: -75.471114 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -199.762823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.762823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.762823 (E_RNA) where: Base-Base interactions energy: -116.279 where: short stacking energy: -61.077 Base-Backbone interact. energy: -0.318 local terms energy: -83.165839 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -176.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.501642 (E_RNA) where: Base-Base interactions energy: -108.903 where: short stacking energy: -51.844 Base-Backbone interact. energy: 0.722 local terms energy: -68.320583 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -117.335403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.335403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.335403 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.061 local terms energy: -69.381846 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -109.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.468707 (E_RNA) where: Base-Base interactions energy: -47.889 where: short stacking energy: -46.528 Base-Backbone interact. energy: 3.482 local terms energy: -65.061739 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -3.808 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -121.385317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.385317 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.579 local terms energy: -61.431650 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -99.304650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304650 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.223 local terms energy: -62.071949 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -4.778 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -323.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581072 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.077 local terms energy: -99.520496 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.781 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -306.679586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.679586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.679586 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.557 local terms energy: -93.805224 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -313.154596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.154596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.154596 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.149 local terms energy: -108.307066 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -29.716 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -253.581214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.581214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.581214 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.790 local terms energy: -82.134362 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.882 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -211.736903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736903 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -70.605 Base-Backbone interact. energy: 0.956 local terms energy: -85.280298 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -192.563370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.563370 (E_RNA) where: Base-Base interactions energy: -121.945 where: short stacking energy: -62.189 Base-Backbone interact. energy: 0.798 local terms energy: -71.416337 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -130.585357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.585357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.585357 (E_RNA) where: Base-Base interactions energy: -60.877 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.044 local terms energy: -69.664851 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.731 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -115.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.385195 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.248 local terms energy: -59.901702 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -108.512353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.512353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.512353 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -43.276 Base-Backbone interact. energy: 0.462 local terms energy: -62.722228 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.260 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -100.839106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.839106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.839106 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.114 local terms energy: -62.635529 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -332.389606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389606 (E_RNA) where: Base-Base interactions energy: -223.158 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.046 local terms energy: -109.185729 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -302.246644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.246644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.246644 (E_RNA) where: Base-Base interactions energy: -202.108 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.215 local terms energy: -99.924269 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -297.884448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.884448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.884448 (E_RNA) where: Base-Base interactions energy: -201.899 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.045 local terms energy: -95.940619 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -251.007263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.007263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.007263 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.331 local terms energy: -80.480417 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -12.751 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -211.105331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.105331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105331 (E_RNA) where: Base-Base interactions energy: -119.827 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.223 local terms energy: -91.055016 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -181.431603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.431603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.431603 (E_RNA) where: Base-Base interactions energy: -109.952 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.716 local terms energy: -70.764064 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -109.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.739476 (E_RNA) where: Base-Base interactions energy: -47.317 where: short stacking energy: -46.010 Base-Backbone interact. energy: 0.293 local terms energy: -62.715469 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -107.986364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986364 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.106 local terms energy: -70.038205 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -108.206200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206200 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.125 local terms energy: -65.287855 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -7.085 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -101.914108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.914108 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.426 local terms energy: -68.671668 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -329.221432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221432 (E_RNA) where: Base-Base interactions energy: -219.828 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.029 local terms energy: -109.364265 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -29.607 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -320.428974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.428974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.428974 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.439 local terms energy: -108.304919 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -16.795 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -309.556061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.556061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.556061 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.814 local terms energy: -91.712633 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -256.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.253579 (E_RNA) where: Base-Base interactions energy: -174.536 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.555 local terms energy: -81.163016 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -221.617770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.617770 (E_RNA) where: Base-Base interactions energy: -139.759 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.002 local terms energy: -81.856645 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -202.180770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.180770 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.735 local terms energy: -88.184477 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -143.301563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.301563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.301563 (E_RNA) where: Base-Base interactions energy: -79.627 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.634 local terms energy: -63.040635 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.897 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -111.912179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.912179 (E_RNA) where: Base-Base interactions energy: -43.302 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.923 local terms energy: -67.687047 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -10.134 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -148.168800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.168800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.168800 (E_RNA) where: Base-Base interactions energy: -75.747 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.979 local terms energy: -71.443026 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -94.480487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.480487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.480487 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -20.643 Base-Backbone interact. energy: -0.613 local terms energy: -61.176719 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -326.461348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.461348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461348 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -98.719 Base-Backbone interact. energy: -0.255 local terms energy: -101.353520 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -326.121033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.121033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.121033 (E_RNA) where: Base-Base interactions energy: -224.823 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.591 local terms energy: -100.707133 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -10.079 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -280.167273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.167273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.167273 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.123 local terms energy: -82.897350 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -19.369 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -253.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.862165 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -71.450 Base-Backbone interact. energy: 0.199 local terms energy: -87.075142 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -194.905211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.905211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.905211 (E_RNA) where: Base-Base interactions energy: -108.360 where: short stacking energy: -47.701 Base-Backbone interact. energy: -1.021 local terms energy: -85.524138 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -184.927441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.927441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.927441 (E_RNA) where: Base-Base interactions energy: -110.407 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.122 local terms energy: -74.397658 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -154.699432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.699432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.699432 (E_RNA) where: Base-Base interactions energy: -80.888 where: short stacking energy: -47.345 Base-Backbone interact. energy: 1.678 local terms energy: -75.489604 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -10.261 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -168.336721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.336721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.336721 (E_RNA) where: Base-Base interactions energy: -85.249 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.092 local terms energy: -82.996142 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -15.156 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -102.796545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.796545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.796545 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.136 local terms energy: -58.987476 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -97.762970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.762970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.762970 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -30.521 Base-Backbone interact. energy: -0.220 local terms energy: -56.667267 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -1.739 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -324.174123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.174123 (E_RNA) where: Base-Base interactions energy: -222.906 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.029 local terms energy: -101.238723 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -18.832 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -317.339674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.339674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339674 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.032 local terms energy: -102.031148 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -295.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.180703 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.213 local terms energy: -91.627026 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -11.452 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -256.358973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.358973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.358973 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -77.964 Base-Backbone interact. energy: -4.386 local terms energy: -79.232742 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -208.626275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.626275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.626275 (E_RNA) where: Base-Base interactions energy: -124.948 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.665 local terms energy: -83.013533 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -167.911879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.911879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.911879 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -52.038 Base-Backbone interact. energy: 0.264 local terms energy: -76.910174 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -190.601925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.601925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.601925 (E_RNA) where: Base-Base interactions energy: -108.344 where: short stacking energy: -62.139 Base-Backbone interact. energy: 0.648 local terms energy: -82.905936 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -128.620582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.620582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.620582 (E_RNA) where: Base-Base interactions energy: -71.288 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.193 local terms energy: -57.139771 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -6.197 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -92.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.516265 (E_RNA) where: Base-Base interactions energy: -32.392 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.118 local terms energy: -60.006641 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -10.296 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -114.990925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.990925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.990925 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.353 local terms energy: -61.748674 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -325.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787637 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.305 local terms energy: -112.124427 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.334 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -325.465914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.465914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.465914 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.723 local terms energy: -95.627306 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -28.903 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -282.952903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.952903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952903 (E_RNA) where: Base-Base interactions energy: -193.895 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.185 local terms energy: -88.873527 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -267.766151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.766151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.766151 (E_RNA) where: Base-Base interactions energy: -177.013 where: short stacking energy: -81.315 Base-Backbone interact. energy: 0.285 local terms energy: -91.038987 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -213.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.185947 (E_RNA) where: Base-Base interactions energy: -132.483 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.602 local terms energy: -80.101115 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -204.150606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.150606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.150606 (E_RNA) where: Base-Base interactions energy: -114.580 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.575 local terms energy: -88.995219 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -179.612615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.612615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.612615 (E_RNA) where: Base-Base interactions energy: -106.208 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.617 local terms energy: -72.787742 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -13.584 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -107.862781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862781 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -28.104 Base-Backbone interact. energy: -0.150 local terms energy: -64.203290 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -95.576819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.576819 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.385 local terms energy: -62.170756 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -14.220 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -95.224692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.224692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.224692 (E_RNA) where: Base-Base interactions energy: -35.639 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.341 local terms energy: -59.244886 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.079 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -320.530037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.530037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.530037 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.491 local terms energy: -104.060221 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -325.235180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.235180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.235180 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.204 local terms energy: -101.334717 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -30.171 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: 50 Temperature: 1.000000 Total energy: -269.966272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.966272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.966272 (E_RNA) where: Base-Base interactions energy: -181.884 where: short stacking energy: -68.154 Base-Backbone interact. energy: -2.416 local terms energy: -85.666992 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -292.220962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.220962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220962 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.002 local terms energy: -94.347910 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -192.919013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.919013 (E_RNA) where: Base-Base interactions energy: -118.545 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.029 local terms energy: -74.344200 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -9.754 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -188.204552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.204552 (E_RNA) where: Base-Base interactions energy: -104.227 where: short stacking energy: -60.454 Base-Backbone interact. energy: 0.459 local terms energy: -84.436042 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -186.792354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.792354 (E_RNA) where: Base-Base interactions energy: -106.137 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.130 local terms energy: -80.525842 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -108.951614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.951614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.951614 (E_RNA) where: Base-Base interactions energy: -39.005 where: short stacking energy: -36.541 Base-Backbone interact. energy: 0.250 local terms energy: -70.197289 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -5.250 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -94.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.666324 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.490 local terms energy: -59.007660 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -105.841834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.841834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.841834 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -36.991 Base-Backbone interact. energy: -0.475 local terms energy: -66.928559 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -4.815 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -326.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305550 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -99.630 Base-Backbone interact. energy: -1.238 local terms energy: -110.637314 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -321.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.035056 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.157 local terms energy: -107.587414 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -271.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.290500 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.457 local terms energy: -86.892552 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -274.581497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.581497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.581497 (E_RNA) where: Base-Base interactions energy: -182.034 where: short stacking energy: -85.615 Base-Backbone interact. energy: 0.005 local terms energy: -92.553165 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -201.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.181767 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.157 local terms energy: -80.864371 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -14.925 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -198.971247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.971247 (E_RNA) where: Base-Base interactions energy: -114.726 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.224 local terms energy: -84.021069 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.089 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -186.828111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.828111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.828111 (E_RNA) where: Base-Base interactions energy: -117.059 where: short stacking energy: -52.726 Base-Backbone interact. energy: -0.315 local terms energy: -69.453727 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -13.284 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -107.778232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.778232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.778232 (E_RNA) where: Base-Base interactions energy: -45.738 where: short stacking energy: -41.000 Base-Backbone interact. energy: -0.329 local terms energy: -61.711975 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -5.586 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -97.754585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.754585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.754585 (E_RNA) where: Base-Base interactions energy: -35.141 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.016 local terms energy: -62.598512 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -96.512207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.512207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.512207 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.354 local terms energy: -60.219235 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -2.226 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -333.909452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909452 (E_RNA) where: Base-Base interactions energy: -224.649 where: short stacking energy: -99.315 Base-Backbone interact. energy: -1.550 local terms energy: -107.710887 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -315.946363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.946363 (E_RNA) where: Base-Base interactions energy: -219.863 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.067 local terms energy: -96.016914 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.519 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -286.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.748474 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.714 local terms energy: -94.876553 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -265.028343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.028343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.028343 (E_RNA) where: Base-Base interactions energy: -168.451 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.510 local terms energy: -96.066936 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -19.289 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -208.178530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.178530 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -69.283 Base-Backbone interact. energy: -0.027 local terms energy: -79.424833 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -195.455198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.455198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.455198 (E_RNA) where: Base-Base interactions energy: -121.205 where: short stacking energy: -61.503 Base-Backbone interact. energy: 0.109 local terms energy: -74.358673 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -10.724 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: 52 Temperature: 1.200000 Total energy: -136.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.453155 (E_RNA) where: Base-Base interactions energy: -73.911 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.054 local terms energy: -62.487802 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -2.612 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -183.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408097 (E_RNA) where: Base-Base interactions energy: -114.318 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.130 local terms energy: -68.959380 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.638 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -94.454012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.454012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.454012 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.239 local terms energy: -65.644627 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -97.393151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.393151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.393151 (E_RNA) where: Base-Base interactions energy: -35.669 where: short stacking energy: -35.669 Base-Backbone interact. energy: -0.266 local terms energy: -61.457367 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -326.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.542933 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -101.005 Base-Backbone interact. energy: -1.446 local terms energy: -111.936317 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -318.411910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.411910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.411910 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.808 local terms energy: -103.403478 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -29.825 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -295.017494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.017494 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.089 local terms energy: -97.384050 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -267.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.131916 (E_RNA) where: Base-Base interactions energy: -182.733 where: short stacking energy: -78.897 Base-Backbone interact. energy: -1.018 local terms energy: -83.380092 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -204.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.508348 (E_RNA) where: Base-Base interactions energy: -122.131 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.034 local terms energy: -82.343329 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -189.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.910604 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.310 local terms energy: -74.044716 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -125.227691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.227691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.227691 (E_RNA) where: Base-Base interactions energy: -55.857 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.245 local terms energy: -69.125708 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -165.746176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.746176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.746176 (E_RNA) where: Base-Base interactions energy: -91.468 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.131 local terms energy: -74.147079 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -8.515 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -109.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.311115 (E_RNA) where: Base-Base interactions energy: -46.369 where: short stacking energy: -34.481 Base-Backbone interact. energy: 3.370 local terms energy: -66.312203 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -98.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.425643 (E_RNA) where: Base-Base interactions energy: -35.224 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.313 local terms energy: -62.888362 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -329.393327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.393327 (E_RNA) where: Base-Base interactions energy: -220.025 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.215 local terms energy: -109.153539 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -16.292 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -324.483803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483803 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.529 local terms energy: -102.384133 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.812 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -271.965610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.965610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.965610 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -79.649 Base-Backbone interact. energy: -0.390 local terms energy: -86.314667 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -282.675795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.675795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675795 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.289 local terms energy: -97.958255 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -190.174849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.174849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.174849 (E_RNA) where: Base-Base interactions energy: -110.548 where: short stacking energy: -53.704 Base-Backbone interact. energy: 0.118 local terms energy: -79.745459 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -170.132781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.132781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.132781 (E_RNA) where: Base-Base interactions energy: -93.611 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.306 local terms energy: -76.215893 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -185.998728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.998728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.998728 (E_RNA) where: Base-Base interactions energy: -95.786 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.048 local terms energy: -90.164308 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -105.832639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.832639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.832639 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.115 local terms energy: -66.156818 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -100.239047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.239047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.239047 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.306 local terms energy: -57.857637 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -93.828914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.828914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.828914 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.109 local terms energy: -58.279298 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -320.042377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.042377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.042377 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -95.363 Base-Backbone interact. energy: -0.749 local terms energy: -108.331143 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -317.830678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.830678 (E_RNA) where: Base-Base interactions energy: -218.011 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.027 local terms energy: -99.792669 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -271.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.200435 (E_RNA) where: Base-Base interactions energy: -188.450 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.606 local terms energy: -82.144249 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -286.547808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.547808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.547808 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -87.167 Base-Backbone interact. energy: 0.084 local terms energy: -93.782266 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -218.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.142098 (E_RNA) where: Base-Base interactions energy: -132.849 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.027 local terms energy: -85.266364 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -186.750623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.750623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.750623 (E_RNA) where: Base-Base interactions energy: -103.984 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.342 local terms energy: -82.423780 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -150.030895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.030895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.030895 (E_RNA) where: Base-Base interactions energy: -69.148 where: short stacking energy: -41.555 Base-Backbone interact. energy: -1.204 local terms energy: -79.679151 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -106.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.888246 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -33.202 Base-Backbone interact. energy: -0.227 local terms energy: -67.676349 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -5.228 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -100.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422294 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -41.151 Base-Backbone interact. energy: -0.109 local terms energy: -55.523721 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.938 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -95.786348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.786348 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.329 local terms energy: -60.882514 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -323.284219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.284219 (E_RNA) where: Base-Base interactions energy: -213.011 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.014 local terms energy: -110.258957 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -30.860 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -326.120918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.120918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.120918 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -89.007 Base-Backbone interact. energy: 0.399 local terms energy: -108.093481 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.465 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -298.637856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637856 (E_RNA) where: Base-Base interactions energy: -206.620 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.134 local terms energy: -91.884140 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -265.619290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.619290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.619290 (E_RNA) where: Base-Base interactions energy: -184.696 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.136 local terms energy: -80.786581 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -212.377274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377274 (E_RNA) where: Base-Base interactions energy: -120.553 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.014 local terms energy: -91.810023 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.590 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -201.133854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133854 (E_RNA) where: Base-Base interactions energy: -125.646 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.044 local terms energy: -75.444075 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -16.474 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -113.584496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.584496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.584496 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.193 local terms energy: -71.920257 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -115.183799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.183799 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -33.005 Base-Backbone interact. energy: -0.648 local terms energy: -58.206919 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -100.036277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.036277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.036277 (E_RNA) where: Base-Base interactions energy: -38.154 where: short stacking energy: -22.992 Base-Backbone interact. energy: -0.288 local terms energy: -61.594176 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.572080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.572080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572080 (E_RNA) where: Base-Base interactions energy: -49.182 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.353 local terms energy: -52.037122 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -6.898 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -336.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.700750 (E_RNA) where: Base-Base interactions energy: -225.683 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.461 local terms energy: -110.556332 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -32.422 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -309.046369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.046369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.046369 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -78.042 Base-Backbone interact. energy: -1.385 local terms energy: -95.859564 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -316.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701783 (E_RNA) where: Base-Base interactions energy: -214.427 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.190 local terms energy: -102.084592 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -27.986 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -266.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.956773 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.115 local terms energy: -82.601535 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -20.802 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -209.738944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738944 (E_RNA) where: Base-Base interactions energy: -124.465 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.045 local terms energy: -85.229027 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -14.196 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -195.463730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.463730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.463730 (E_RNA) where: Base-Base interactions energy: -114.920 where: short stacking energy: -56.622 Base-Backbone interact. energy: 0.054 local terms energy: -80.597526 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -114.050800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.050800 (E_RNA) where: Base-Base interactions energy: -49.591 where: short stacking energy: -42.892 Base-Backbone interact. energy: -0.665 local terms energy: -63.794282 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -106.142530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142530 (E_RNA) where: Base-Base interactions energy: -46.586 where: short stacking energy: -42.241 Base-Backbone interact. energy: 0.313 local terms energy: -59.869827 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -100.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.983870 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -33.348 Base-Backbone interact. energy: 2.110 local terms energy: -61.038583 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -2.905 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -93.628520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.628520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.628520 (E_RNA) where: Base-Base interactions energy: -31.147 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.414 local terms energy: -62.067606 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -5.163 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -327.260692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.260692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260692 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.098 local terms energy: -110.321437 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -304.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122467 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.206 local terms energy: -99.614081 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -26.884 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -326.485784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.485784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.485784 (E_RNA) where: Base-Base interactions energy: -221.978 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.410 local terms energy: -104.097358 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -256.166678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.166678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.166678 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.626 local terms energy: -88.070299 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -19.066 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -214.306234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.306234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.306234 (E_RNA) where: Base-Base interactions energy: -132.312 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.091 local terms energy: -81.903338 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -192.348631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.348631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.348631 (E_RNA) where: Base-Base interactions energy: -117.807 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.193 local terms energy: -74.348117 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -125.288281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.288281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.288281 (E_RNA) where: Base-Base interactions energy: -61.377 where: short stacking energy: -37.080 Base-Backbone interact. energy: 0.557 local terms energy: -64.468008 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -104.421759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.421759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.421759 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.143 local terms energy: -58.905536 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.242 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -100.876053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.876053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.876053 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -34.646 Base-Backbone interact. energy: 0.554 local terms energy: -66.048991 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -11.179 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.486277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486277 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.256 local terms energy: -63.839057 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -329.448643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.448643 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -104.724 Base-Backbone interact. energy: -1.352 local terms energy: -105.725704 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.614 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -321.067533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.067533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067533 (E_RNA) where: Base-Base interactions energy: -214.248 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.595 local terms energy: -106.223684 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -32.788 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -307.720382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.720382 (E_RNA) where: Base-Base interactions energy: -215.798 where: short stacking energy: -82.364 Base-Backbone interact. energy: -1.286 local terms energy: -90.636461 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -9.671 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -259.101380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.101380 (E_RNA) where: Base-Base interactions energy: -170.315 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.360 local terms energy: -88.426089 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -23.900 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -203.975126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.975126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.975126 (E_RNA) where: Base-Base interactions energy: -122.369 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.064 local terms energy: -81.541761 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -8.598 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -185.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.080954 (E_RNA) where: Base-Base interactions energy: -104.043 where: short stacking energy: -55.397 Base-Backbone interact. energy: -1.157 local terms energy: -79.880462 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -117.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.923634 (E_RNA) where: Base-Base interactions energy: -37.974 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.172 local terms energy: -79.777187 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -117.612642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.612642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.612642 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.447 local terms energy: -66.121876 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -104.444049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.444049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444049 (E_RNA) where: Base-Base interactions energy: -53.703 where: short stacking energy: -39.943 Base-Backbone interact. energy: -0.472 local terms energy: -50.269528 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -98.429016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.429016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.429016 (E_RNA) where: Base-Base interactions energy: -41.119 where: short stacking energy: -36.250 Base-Backbone interact. energy: -1.201 local terms energy: -56.109181 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -329.549429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.549429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.549429 (E_RNA) where: Base-Base interactions energy: -219.291 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.130 local terms energy: -110.128869 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.150 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -318.986807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.986807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.986807 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.009 local terms energy: -106.698890 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.739 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -303.149254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.149254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.149254 (E_RNA) where: Base-Base interactions energy: -206.926 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.073 local terms energy: -96.150154 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -9.222 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -255.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.010698 (E_RNA) where: Base-Base interactions energy: -174.961 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.450 local terms energy: -79.600454 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -209.930869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.930869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.930869 (E_RNA) where: Base-Base interactions energy: -117.741 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.132 local terms energy: -92.057959 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -189.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.714266 (E_RNA) where: Base-Base interactions energy: -111.999 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.132 local terms energy: -77.583411 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -169.049985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.049985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.049985 (E_RNA) where: Base-Base interactions energy: -90.947 where: short stacking energy: -47.792 Base-Backbone interact. energy: -0.028 local terms energy: -78.074268 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.377 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -108.993909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.993909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.993909 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -37.236 Base-Backbone interact. energy: 2.117 local terms energy: -61.964363 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -9.898 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -98.522451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.522451 (E_RNA) where: Base-Base interactions energy: -32.261 where: short stacking energy: -31.542 Base-Backbone interact. energy: 0.271 local terms energy: -66.532022 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -95.015049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.015049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.015049 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.472 local terms energy: -49.889442 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -0.941 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -330.465726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.465726 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -102.296 Base-Backbone interact. energy: -1.819 local terms energy: -106.975450 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -321.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.617240 (E_RNA) where: Base-Base interactions energy: -215.807 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.020 local terms energy: -105.790003 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.706 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -297.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902443 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.569 local terms energy: -90.853647 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -211.548356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.548356 (E_RNA) where: Base-Base interactions energy: -122.653 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.434 local terms energy: -88.460909 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -14.947 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -264.243927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.243927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.243927 (E_RNA) where: Base-Base interactions energy: -175.237 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.584 local terms energy: -88.422798 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -14.647 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -216.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.730964 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.357 local terms energy: -73.134869 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -177.468403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.468403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.468403 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -54.176 Base-Backbone interact. energy: 0.019 local terms energy: -72.303204 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -102.912158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.912158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.912158 (E_RNA) where: Base-Base interactions energy: -36.960 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.034 local terms energy: -65.917776 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.266 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -102.604535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.604535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604535 (E_RNA) where: Base-Base interactions energy: -38.955 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.227 local terms energy: -63.422118 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -8.853 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -6.154 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: 61 Temperature: 1.350000 Total energy: -91.278487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.278487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.278487 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.206 local terms energy: -58.792979 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -2.955 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -328.000626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.000626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.000626 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.035 local terms energy: -111.168661 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -324.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.456168 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.271 local terms energy: -104.096673 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -30.940 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: 62 Temperature: 1.000000 Total energy: -295.250230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.250230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.250230 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.168 local terms energy: -99.122033 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -225.546755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.546755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.546755 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -82.472 Base-Backbone interact. energy: -0.031 local terms energy: -97.029166 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -258.969615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.969615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.969615 (E_RNA) where: Base-Base interactions energy: -174.732 where: short stacking energy: -81.265 Base-Backbone interact. energy: -0.441 local terms energy: -83.795869 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -229.923429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923429 (E_RNA) where: Base-Base interactions energy: -152.923 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.246 local terms energy: -76.754399 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -174.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.093268 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.698 local terms energy: -76.077502 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -131.208460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.208460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.208460 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.044 local terms energy: -78.444029 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -104.456518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.456518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.456518 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.102 local terms energy: -63.297974 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -91.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.533446 (E_RNA) where: Base-Base interactions energy: -23.263 where: short stacking energy: -23.169 Base-Backbone interact. energy: 0.963 local terms energy: -69.232989 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.748 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -319.611629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.611629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.611629 (E_RNA) where: Base-Base interactions energy: -218.689 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.277 local terms energy: -100.645841 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -17.588 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -322.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.807738 (E_RNA) where: Base-Base interactions energy: -221.309 where: short stacking energy: -97.033 Base-Backbone interact. energy: -0.268 local terms energy: -101.231428 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -30.707 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -299.197563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.197563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.197563 (E_RNA) where: Base-Base interactions energy: -208.589 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.060 local terms energy: -90.548570 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -272.980054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.980054 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.276 local terms energy: -91.536190 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.455 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -226.873518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.873518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873518 (E_RNA) where: Base-Base interactions energy: -135.100 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.005 local terms energy: -91.768424 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -194.344421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.344421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.344421 (E_RNA) where: Base-Base interactions energy: -119.758 where: short stacking energy: -67.785 Base-Backbone interact. energy: 0.804 local terms energy: -75.391206 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -13.418 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: 63 Temperature: 1.200000 Total energy: -227.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.466823 (E_RNA) where: Base-Base interactions energy: -143.602 where: short stacking energy: -64.560 Base-Backbone interact. energy: -0.337 local terms energy: -83.527717 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -120.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.134878 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -49.470 Base-Backbone interact. energy: 1.041 local terms energy: -68.426551 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -103.789671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.789671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.789671 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -38.202 Base-Backbone interact. energy: -0.038 local terms energy: -64.833747 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -5.087 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -91.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.454655 (E_RNA) where: Base-Base interactions energy: -30.492 where: short stacking energy: -30.162 Base-Backbone interact. energy: -0.516 local terms energy: -60.446558 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: 2.857 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -328.498001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498001 (E_RNA) where: Base-Base interactions energy: -223.871 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.452 local terms energy: -104.175462 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -313.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.606420 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.068 local terms energy: -102.945095 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.954 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -299.973132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.973132 (E_RNA) where: Base-Base interactions energy: -195.920 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.164 local terms energy: -103.889322 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -263.041841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.041841 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -68.927 Base-Backbone interact. energy: -0.299 local terms energy: -92.313652 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -218.479617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.479617 (E_RNA) where: Base-Base interactions energy: -124.194 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.003 local terms energy: -94.282658 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -192.745430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.745430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745430 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.711 local terms energy: -72.208797 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -204.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.813422 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.970 local terms energy: -75.649589 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -16.044 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -112.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.417470 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.667 local terms energy: -66.027281 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -4.568 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -102.023860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.023860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.023860 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.155 local terms energy: -63.519765 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -5.870 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -94.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.044823 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -19.386 Base-Backbone interact. energy: -0.710 local terms energy: -55.805261 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -2.823 tors. eta vs tors. theta energy: 3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -326.778019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778019 (E_RNA) where: Base-Base interactions energy: -221.283 where: short stacking energy: -101.339 Base-Backbone interact. energy: -2.812 local terms energy: -102.683143 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -14.729 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -314.140524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.140524 (E_RNA) where: Base-Base interactions energy: -214.922 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.424 local terms energy: -98.795160 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.268 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -315.303950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303950 (E_RNA) where: Base-Base interactions energy: -214.400 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.073 local terms energy: -100.830785 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -274.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.172734 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.641 local terms energy: -94.806467 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.890 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -186.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.817440 (E_RNA) where: Base-Base interactions energy: -118.636 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.452 local terms energy: -67.729938 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -262.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970248 (E_RNA) where: Base-Base interactions energy: -177.639 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.158 local terms energy: -85.173451 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -188.217481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.217481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.217481 (E_RNA) where: Base-Base interactions energy: -116.026 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.115 local terms energy: -72.076524 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -11.583 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -108.042463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.042463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042463 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -22.048 Base-Backbone interact. energy: -0.434 local terms energy: -61.316804 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -7.878 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: 65 Temperature: 1.300000 Total energy: -109.144891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.144891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.144891 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -31.075 Base-Backbone interact. energy: 1.889 local terms energy: -66.172263 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -97.274595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.274595 (E_RNA) where: Base-Base interactions energy: -25.498 where: short stacking energy: -24.529 Base-Backbone interact. energy: 0.099 local terms energy: -71.874921 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -322.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.477688 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -101.432 Base-Backbone interact. energy: 0.690 local terms energy: -101.221514 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -29.836 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -305.734898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.734898 (E_RNA) where: Base-Base interactions energy: -217.744 where: short stacking energy: -86.371 Base-Backbone interact. energy: -0.662 local terms energy: -87.329096 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -19.811 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -313.986087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986087 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.766 local terms energy: -102.177032 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -25.902 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -274.723033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.723033 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -74.201 Base-Backbone interact. energy: -1.292 local terms energy: -92.229167 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -275.158776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.158776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.158776 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -87.010 Base-Backbone interact. energy: -0.223 local terms energy: -86.481305 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -229.819961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.819961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.819961 (E_RNA) where: Base-Base interactions energy: -140.328 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.084 local terms energy: -89.408526 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -184.068560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.068560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.068560 (E_RNA) where: Base-Base interactions energy: -113.939 where: short stacking energy: -55.021 Base-Backbone interact. energy: -0.050 local terms energy: -70.079790 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -11.519 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -113.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139138 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.844 local terms energy: -61.319196 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -5.940 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -114.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.175046 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.131 local terms energy: -71.864596 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -6.442 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -102.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.895789 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.219 local terms energy: -66.139177 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -321.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785841 (E_RNA) where: Base-Base interactions energy: -211.074 where: short stacking energy: -95.616 Base-Backbone interact. energy: -1.796 local terms energy: -108.915438 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -30.870 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -325.007655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007655 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.322 local terms energy: -102.744121 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -298.646525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.646525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.646525 (E_RNA) where: Base-Base interactions energy: -208.033 where: short stacking energy: -94.267 Base-Backbone interact. energy: 1.408 local terms energy: -92.020916 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.692 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -292.442810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.442810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.442810 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -75.400 Base-Backbone interact. energy: -0.083 local terms energy: -96.546932 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -259.769742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.769742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.769742 (E_RNA) where: Base-Base interactions energy: -168.768 where: short stacking energy: -73.351 Base-Backbone interact. energy: -0.369 local terms energy: -90.632660 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -18.332 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: 67 Temperature: 1.150000 Total energy: -172.244123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.244123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.244123 (E_RNA) where: Base-Base interactions energy: -100.340 where: short stacking energy: -57.948 Base-Backbone interact. energy: -0.295 local terms energy: -71.609079 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -14.670 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -180.691991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.691991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691991 (E_RNA) where: Base-Base interactions energy: -105.419 where: short stacking energy: -53.905 Base-Backbone interact. energy: 1.745 local terms energy: -77.018465 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -131.473567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.473567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.473567 (E_RNA) where: Base-Base interactions energy: -63.662 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.274 local terms energy: -67.537604 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -116.211928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.211928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.211928 (E_RNA) where: Base-Base interactions energy: -55.053 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.263 local terms energy: -60.895681 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.617 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -95.418330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.418330 (E_RNA) where: Base-Base interactions energy: -28.298 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.294 local terms energy: -66.826655 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -13.338 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -327.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.764458 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.104 local terms energy: -102.660046 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -315.954917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.954917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954917 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.891 local terms energy: -104.955100 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -313.209549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.209549 (E_RNA) where: Base-Base interactions energy: -220.512 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.701 local terms energy: -91.996050 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -21.302 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -289.582513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.582513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.582513 (E_RNA) where: Base-Base interactions energy: -194.540 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.287 local terms energy: -94.755709 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -236.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.517793 (E_RNA) where: Base-Base interactions energy: -160.421 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.896 local terms energy: -75.201202 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -188.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.734057 (E_RNA) where: Base-Base interactions energy: -118.393 where: short stacking energy: -48.048 Base-Backbone interact. energy: -0.449 local terms energy: -69.893027 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -196.167475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.167475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.167475 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.136 local terms energy: -73.527421 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -103.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.662095 (E_RNA) where: Base-Base interactions energy: -51.606 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.453 local terms energy: -51.603269 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -91.840826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.840826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.840826 (E_RNA) where: Base-Base interactions energy: -25.307 where: short stacking energy: -25.307 Base-Backbone interact. energy: 0.700 local terms energy: -67.233460 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -14.551 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -93.310730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.310730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.310730 (E_RNA) where: Base-Base interactions energy: -35.144 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.253 local terms energy: -57.913590 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -328.552670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552670 (E_RNA) where: Base-Base interactions energy: -224.574 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.045 local terms energy: -103.933425 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -311.094575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.094575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.094575 (E_RNA) where: Base-Base interactions energy: -211.569 where: short stacking energy: -102.938 Base-Backbone interact. energy: -1.422 local terms energy: -98.103564 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -28.757 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -288.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.666960 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.786 local terms energy: -89.117759 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.409 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: 69 Temperature: 1.050000 Total energy: -297.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.615719 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -90.888 Base-Backbone interact. energy: -1.696 local terms energy: -103.729954 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.396 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -236.034148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.034148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.034148 (E_RNA) where: Base-Base interactions energy: -155.502 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.378 local terms energy: -80.154924 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -8.429 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -209.258025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258025 (E_RNA) where: Base-Base interactions energy: -130.684 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.242 local terms energy: -78.332261 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -197.253652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.253652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.253652 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.746 local terms energy: -74.159051 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -143.777482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.777482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.777482 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -23.587 Base-Backbone interact. energy: 1.016 local terms energy: -68.450533 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -95.743938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.743938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.743938 (E_RNA) where: Base-Base interactions energy: -27.431 where: short stacking energy: -26.544 Base-Backbone interact. energy: -0.026 local terms energy: -68.286897 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -94.025923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.025923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.025923 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -33.185 Base-Backbone interact. energy: -0.512 local terms energy: -60.329254 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -331.724174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.724174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724174 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.610 local terms energy: -109.728296 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -328.693353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.693353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693353 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.011 local terms energy: -102.765257 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -303.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.014618 (E_RNA) where: Base-Base interactions energy: -202.005 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.465 local terms energy: -100.544311 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -31.647 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -283.384421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.384421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384421 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.045 local terms energy: -95.274792 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.753 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -222.846105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.846105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.846105 (E_RNA) where: Base-Base interactions energy: -133.649 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.280 local terms energy: -88.916879 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.320 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -224.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.494859 (E_RNA) where: Base-Base interactions energy: -157.981 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.246 local terms energy: -66.268185 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -5.791 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -197.213293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.213293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.213293 (E_RNA) where: Base-Base interactions energy: -115.860 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.177 local terms energy: -81.176786 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -12.233 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -152.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.748477 (E_RNA) where: Base-Base interactions energy: -78.414 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.320 local terms energy: -74.013939 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.006 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -98.743105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.743105 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -32.952 Base-Backbone interact. energy: -0.183 local terms energy: -59.360414 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -108.934620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.934620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.934620 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.245 local terms energy: -66.372050 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -327.655605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.655605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.655605 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.006 local terms energy: -115.343246 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -28.962 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -320.407254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.407254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.407254 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -94.819 Base-Backbone interact. energy: 0.393 local terms energy: -114.364064 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -30.655 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -301.036913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.036913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036913 (E_RNA) where: Base-Base interactions energy: -203.950 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.004 local terms energy: -97.083056 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -281.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.663323 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.880 local terms energy: -97.018875 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.701 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -218.537687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.537687 (E_RNA) where: Base-Base interactions energy: -133.065 where: short stacking energy: -73.084 Base-Backbone interact. energy: 1.758 local terms energy: -87.230846 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -224.287025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.287025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287025 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.783 local terms energy: -82.550093 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -15.990 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -189.772526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.772526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.772526 (E_RNA) where: Base-Base interactions energy: -107.326 where: short stacking energy: -63.039 Base-Backbone interact. energy: 0.365 local terms energy: -82.812268 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -112.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077237 (E_RNA) where: Base-Base interactions energy: -51.652 where: short stacking energy: -51.652 Base-Backbone interact. energy: 1.557 local terms energy: -61.982815 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -150.126697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.126697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.126697 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.845 local terms energy: -63.751552 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -90.736273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.736273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.736273 (E_RNA) where: Base-Base interactions energy: -31.092 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.023 local terms energy: -59.621526 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -9.171 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -326.807746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.807746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.807746 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.888 local terms energy: -104.080432 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -28.954 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -320.989409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.989409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.989409 (E_RNA) where: Base-Base interactions energy: -215.320 where: short stacking energy: -94.553 Base-Backbone interact. energy: 0.525 local terms energy: -106.193836 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -17.293 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -285.473619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.473619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.473619 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.643 local terms energy: -98.538543 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -22.403 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -289.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.163577 (E_RNA) where: Base-Base interactions energy: -193.121 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.147 local terms energy: -95.895434 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -190.028928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.028928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.028928 (E_RNA) where: Base-Base interactions energy: -107.328 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.512 local terms energy: -82.188244 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -237.699233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.699233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.699233 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.793 local terms energy: -76.082406 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -2.317 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -185.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.806831 (E_RNA) where: Base-Base interactions energy: -110.324 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.247 local terms energy: -75.235413 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -105.271775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.271775 (E_RNA) where: Base-Base interactions energy: -41.474 where: short stacking energy: -41.474 Base-Backbone interact. energy: -0.212 local terms energy: -63.585852 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.660 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -147.057424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.057424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.057424 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.156 local terms energy: -71.258095 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -120.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.747261 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -28.743 Base-Backbone interact. energy: -1.145 local terms energy: -66.839457 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -333.454581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.454581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.454581 (E_RNA) where: Base-Base interactions energy: -222.578 where: short stacking energy: -101.756 Base-Backbone interact. energy: -1.776 local terms energy: -109.100558 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -304.951280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.951280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.951280 (E_RNA) where: Base-Base interactions energy: -207.696 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.226 local terms energy: -97.028963 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -313.770658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770658 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.139 local terms energy: -99.523501 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.337 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: 73 Temperature: 1.050000 Total energy: -285.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449610 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.152 local terms energy: -88.005000 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -210.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.538025 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.023 local terms energy: -96.087818 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -18.679 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -257.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.435049 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -63.406 Base-Backbone interact. energy: 1.966 local terms energy: -82.953209 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -186.720649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.720649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.720649 (E_RNA) where: Base-Base interactions energy: -104.878 where: short stacking energy: -56.230 Base-Backbone interact. energy: 0.183 local terms energy: -82.025044 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -14.684 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -145.676417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.676417 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.302 local terms energy: -63.943114 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -102.437592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.437592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437592 (E_RNA) where: Base-Base interactions energy: -34.185 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.022 local terms energy: -68.230983 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -111.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541115 (E_RNA) where: Base-Base interactions energy: -46.973 where: short stacking energy: -32.379 Base-Backbone interact. energy: -0.157 local terms energy: -64.410171 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -330.771704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.771704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.771704 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.515 local terms energy: -104.542032 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -26.943 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -317.520134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520134 (E_RNA) where: Base-Base interactions energy: -208.834 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.002 local terms energy: -108.683902 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -15.538 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -290.223289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.223289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.223289 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.099 local terms energy: -93.561035 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -312.375233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.375233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.375233 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.017 local terms energy: -103.123861 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -245.888451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.888451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888451 (E_RNA) where: Base-Base interactions energy: -169.193 where: short stacking energy: -61.918 Base-Backbone interact. energy: 0.023 local terms energy: -76.719040 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -218.449169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.449169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.449169 (E_RNA) where: Base-Base interactions energy: -134.491 where: short stacking energy: -75.624 Base-Backbone interact. energy: 0.640 local terms energy: -84.597840 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.891 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -179.917078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.917078 (E_RNA) where: Base-Base interactions energy: -104.882 where: short stacking energy: -53.879 Base-Backbone interact. energy: 0.176 local terms energy: -75.211543 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -15.582 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -111.918578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.918578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.918578 (E_RNA) where: Base-Base interactions energy: -40.278 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.302 local terms energy: -71.339248 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -116.946046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.946046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.946046 (E_RNA) where: Base-Base interactions energy: -47.284 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.115 local terms energy: -69.547483 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -8.163 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -93.956315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.956315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.956315 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -37.035 Base-Backbone interact. energy: 3.786 local terms energy: -60.706487 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -334.699927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.699927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699927 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.756 local terms energy: -105.927739 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -289.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.964654 (E_RNA) where: Base-Base interactions energy: -199.773 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.237 local terms energy: -89.954204 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -293.935924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.935924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.935924 (E_RNA) where: Base-Base interactions energy: -187.621 where: short stacking energy: -85.305 Base-Backbone interact. energy: -1.318 local terms energy: -104.996770 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.174 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -293.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.131474 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -89.759 Base-Backbone interact. energy: -0.026 local terms energy: -99.534098 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -253.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.943865 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -76.255 Base-Backbone interact. energy: -0.467 local terms energy: -80.633671 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -16.961 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -198.397997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.397997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.397997 (E_RNA) where: Base-Base interactions energy: -110.095 where: short stacking energy: -61.881 Base-Backbone interact. energy: -0.010 local terms energy: -88.293842 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -17.924 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -190.032563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.032563 (E_RNA) where: Base-Base interactions energy: -116.827 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.061 local terms energy: -73.143666 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -134.209790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.209790 (E_RNA) where: Base-Base interactions energy: -61.699 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.165 local terms energy: -72.345603 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -12.169 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -104.178350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.178350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.178350 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -34.687 Base-Backbone interact. energy: -1.351 local terms energy: -58.963376 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -2.125 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -97.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885003 (E_RNA) where: Base-Base interactions energy: -34.468 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.243 local terms energy: -63.174284 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -316.068759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.068759 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -100.752 Base-Backbone interact. energy: -1.305 local terms energy: -99.239511 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -300.443634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.443634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.443634 (E_RNA) where: Base-Base interactions energy: -197.049 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.004 local terms energy: -103.391123 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -311.919989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.919989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.919989 (E_RNA) where: Base-Base interactions energy: -207.944 where: short stacking energy: -95.126 Base-Backbone interact. energy: 0.034 local terms energy: -104.009760 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -301.710480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710480 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.646 local terms energy: -93.793169 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -250.883182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.883182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.883182 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -69.981 Base-Backbone interact. energy: -1.286 local terms energy: -77.215270 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -22.230 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -212.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.285706 (E_RNA) where: Base-Base interactions energy: -126.406 where: short stacking energy: -71.432 Base-Backbone interact. energy: 0.070 local terms energy: -85.949114 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -193.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.040530 (E_RNA) where: Base-Base interactions energy: -103.132 where: short stacking energy: -68.848 Base-Backbone interact. energy: 0.976 local terms energy: -90.884343 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -125.333048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.333048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.333048 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.218 local terms energy: -68.790683 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -102.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061157 (E_RNA) where: Base-Base interactions energy: -38.563 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.351 local terms energy: -63.147272 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -90.891917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.891917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.891917 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.093 local terms energy: -58.217738 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -333.562080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562080 (E_RNA) where: Base-Base interactions energy: -218.311 where: short stacking energy: -104.284 Base-Backbone interact. energy: -1.918 local terms energy: -113.332420 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -330.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.294750 (E_RNA) where: Base-Base interactions energy: -217.396 where: short stacking energy: -96.564 Base-Backbone interact. energy: -1.147 local terms energy: -111.751416 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -18.362 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -301.616814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.616814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.616814 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.565 local terms energy: -92.479636 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -25.417 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: 77 Temperature: 1.050000 Total energy: -297.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.977775 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.246 local terms energy: -95.449678 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -234.556612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556612 (E_RNA) where: Base-Base interactions energy: -151.531 where: short stacking energy: -52.190 Base-Backbone interact. energy: -1.053 local terms energy: -81.972715 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -205.154718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.154718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154718 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -73.376 Base-Backbone interact. energy: -1.494 local terms energy: -78.845209 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -237.458329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.458329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.458329 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -62.945 Base-Backbone interact. energy: -2.217 local terms energy: -73.460824 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -119.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.858674 (E_RNA) where: Base-Base interactions energy: -64.108 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.222 local terms energy: -55.528546 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -97.088833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.088833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.088833 (E_RNA) where: Base-Base interactions energy: -29.601 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.248 local terms energy: -67.239867 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -100.116927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116927 (E_RNA) where: Base-Base interactions energy: -38.597 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.156 local terms energy: -61.363322 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -326.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662127 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.001 local terms energy: -100.424266 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -326.757122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.757122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.757122 (E_RNA) where: Base-Base interactions energy: -226.920 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.000 local terms energy: -99.836320 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -299.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.701068 (E_RNA) where: Base-Base interactions energy: -210.206 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.526 local terms energy: -88.968509 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -8.411 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -292.015902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.015902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.015902 (E_RNA) where: Base-Base interactions energy: -201.244 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.814 local terms energy: -89.957961 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -199.013336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.013336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.013336 (E_RNA) where: Base-Base interactions energy: -119.935 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.417 local terms energy: -78.660708 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -13.757 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -226.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.009613 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.781 local terms energy: -82.541316 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -233.717392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717392 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -57.889 Base-Backbone interact. energy: 0.289 local terms energy: -70.961442 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -15.351 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -119.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.090305 (E_RNA) where: Base-Base interactions energy: -47.451 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.000 local terms energy: -71.639038 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -6.480 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -121.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.729036 (E_RNA) where: Base-Base interactions energy: -57.553 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.478 local terms energy: -63.697272 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -94.441334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.441334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.441334 (E_RNA) where: Base-Base interactions energy: -40.254 where: short stacking energy: -32.392 Base-Backbone interact. energy: 0.547 local terms energy: -54.734049 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -325.811783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.811783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.811783 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.060 local terms energy: -101.079697 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.333 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -308.140728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.140728 (E_RNA) where: Base-Base interactions energy: -201.804 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.240 local terms energy: -106.096713 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -305.212101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.212101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.212101 (E_RNA) where: Base-Base interactions energy: -201.216 where: short stacking energy: -92.848 Base-Backbone interact. energy: 0.323 local terms energy: -104.318533 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -283.394271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.394271 (E_RNA) where: Base-Base interactions energy: -195.911 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.773 local terms energy: -86.709982 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -19.308 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -181.691788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.691788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.691788 (E_RNA) where: Base-Base interactions energy: -113.723 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.703 local terms energy: -67.266293 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -10.795 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -252.569008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569008 (E_RNA) where: Base-Base interactions energy: -173.910 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.686 local terms energy: -77.973092 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -221.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100603 (E_RNA) where: Base-Base interactions energy: -140.270 where: short stacking energy: -64.691 Base-Backbone interact. energy: -0.107 local terms energy: -80.723427 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -112.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.212535 (E_RNA) where: Base-Base interactions energy: -52.310 where: short stacking energy: -49.262 Base-Backbone interact. energy: 0.440 local terms energy: -60.342075 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -88.711180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.711180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.711180 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -31.446 Base-Backbone interact. energy: 2.103 local terms energy: -55.713446 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -11.781 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -118.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.240270 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -35.702 Base-Backbone interact. energy: 0.221 local terms energy: -64.370686 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -328.772430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.772430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.772430 (E_RNA) where: Base-Base interactions energy: -221.009 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.006 local terms energy: -107.756596 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -307.006054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006054 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -95.032 Base-Backbone interact. energy: 0.038 local terms energy: -97.355927 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -314.173088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.173088 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.001 local terms energy: -108.218672 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -11.565 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -305.513195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.513195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.513195 (E_RNA) where: Base-Base interactions energy: -216.349 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.291 local terms energy: -88.872605 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -25.434 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -257.086156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.086156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.086156 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -72.549 Base-Backbone interact. energy: 1.937 local terms energy: -85.446951 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -181.187277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.187277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.187277 (E_RNA) where: Base-Base interactions energy: -107.475 where: short stacking energy: -58.233 Base-Backbone interact. energy: -0.012 local terms energy: -73.699942 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -10.476 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -215.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.027540 (E_RNA) where: Base-Base interactions energy: -144.808 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.237 local terms energy: -69.982719 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -11.572 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -111.935178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935178 (E_RNA) where: Base-Base interactions energy: -44.421 where: short stacking energy: -33.055 Base-Backbone interact. energy: -1.361 local terms energy: -66.153179 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -121.573620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.573620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.573620 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.276 local terms energy: -64.057870 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -99.098494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.098494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.098494 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.294 local terms energy: -57.938585 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: 0.032 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: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -327.861834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.861834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.861834 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.903 local terms energy: -104.513250 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -321.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974769 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.174 local terms energy: -96.002025 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -11.481 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -292.288116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288116 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.005 local terms energy: -97.983215 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -22.202 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -272.196584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.196584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.196584 (E_RNA) where: Base-Base interactions energy: -181.371 where: short stacking energy: -68.347 Base-Backbone interact. energy: 0.679 local terms energy: -91.503943 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -290.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.799846 (E_RNA) where: Base-Base interactions energy: -204.287 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.005 local terms energy: -86.508220 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -222.173429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.173429 (E_RNA) where: Base-Base interactions energy: -145.031 where: short stacking energy: -67.700 Base-Backbone interact. energy: -1.029 local terms energy: -76.112749 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -181.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.422666 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -42.040 Base-Backbone interact. energy: -0.979 local terms energy: -76.036844 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -8.810 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -112.499356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.499356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.499356 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.295 local terms energy: -56.382787 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -111.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259927 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.271 local terms energy: -63.916547 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -112.611354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.611354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.611354 (E_RNA) where: Base-Base interactions energy: -56.953 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.393 local terms energy: -55.265259 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.087 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -334.685223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685223 (E_RNA) where: Base-Base interactions energy: -225.776 where: short stacking energy: -98.623 Base-Backbone interact. energy: -0.330 local terms energy: -108.578993 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -329.664701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.664701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.664701 (E_RNA) where: Base-Base interactions energy: -222.521 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.018 local terms energy: -107.125900 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -303.268562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.268562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.268562 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.717 local terms energy: -101.517029 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -276.836446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.836446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836446 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -79.673 Base-Backbone interact. energy: 0.042 local terms energy: -89.140928 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -292.513098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.513098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513098 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -82.502 Base-Backbone interact. energy: -1.150 local terms energy: -95.250522 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -252.755234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.755234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.755234 (E_RNA) where: Base-Base interactions energy: -171.210 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.186 local terms energy: -81.358824 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -188.666541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.666541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.666541 (E_RNA) where: Base-Base interactions energy: -105.859 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.343 local terms energy: -82.464586 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -8.648 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -105.855174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.855174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.855174 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -39.396 Base-Backbone interact. energy: 0.078 local terms energy: -66.711806 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -12.007 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -106.517075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.517075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.517075 (E_RNA) where: Base-Base interactions energy: -44.747 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.268 local terms energy: -61.502007 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -99.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.183950 (E_RNA) where: Base-Base interactions energy: -39.178 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.219 local terms energy: -59.787242 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.739 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -321.829322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829322 (E_RNA) where: Base-Base interactions energy: -215.310 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.610 local terms energy: -105.909549 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.246 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -315.964616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.964616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.964616 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.049 local terms energy: -107.088156 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.687 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -296.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.246711 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.002 local terms energy: -100.347977 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -279.797725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.797725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.797725 (E_RNA) where: Base-Base interactions energy: -188.249 where: short stacking energy: -78.916 Base-Backbone interact. energy: -1.348 local terms energy: -90.200314 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -267.331786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.331786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.331786 (E_RNA) where: Base-Base interactions energy: -187.034 where: short stacking energy: -75.381 Base-Backbone interact. energy: -1.316 local terms energy: -78.982239 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -12.178 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -231.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.224888 (E_RNA) where: Base-Base interactions energy: -158.815 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.265 local terms energy: -72.145130 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -209.768383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768383 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.312 local terms energy: -77.279727 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -15.829 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -112.136875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.136875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.136875 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -44.485 Base-Backbone interact. energy: -0.177 local terms energy: -61.284298 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -109.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.147056 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.173 local terms energy: -64.741059 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -109.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.437918 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -33.583 Base-Backbone interact. energy: -0.170 local terms energy: -69.635152 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -9.202 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -322.550861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.550861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.550861 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.020 local terms energy: -104.765664 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -327.654133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.654133 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -103.826 Base-Backbone interact. energy: -1.336 local terms energy: -106.297969 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -302.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.306015 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.134 local terms energy: -102.351753 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -290.081477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.081477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081477 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.241 local terms energy: -85.846737 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -6.070 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -18.629 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -226.616450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.616450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.616450 (E_RNA) where: Base-Base interactions energy: -145.619 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.752 local terms energy: -80.245945 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -264.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.435888 (E_RNA) where: Base-Base interactions energy: -185.838 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.501 local terms energy: -78.097221 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -209.547480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.547480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.547480 (E_RNA) where: Base-Base interactions energy: -127.195 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.261 local terms energy: -82.091495 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -103.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804668 (E_RNA) where: Base-Base interactions energy: -37.745 where: short stacking energy: -25.863 Base-Backbone interact. energy: -0.207 local terms energy: -65.852946 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.117610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.117610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.117610 (E_RNA) where: Base-Base interactions energy: -56.786 where: short stacking energy: -29.997 Base-Backbone interact. energy: 1.290 local terms energy: -65.622348 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -13.908 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -97.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.191226 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.115 local terms energy: -53.488527 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -330.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.120149 (E_RNA) where: Base-Base interactions energy: -223.372 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.001 local terms energy: -106.747548 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -298.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.617857 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.175 local terms energy: -104.711458 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.637 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -318.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.737515 (E_RNA) where: Base-Base interactions energy: -213.826 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.162 local terms energy: -104.749297 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -28.968 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: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -283.233635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.233635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233635 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -76.975 Base-Backbone interact. energy: -1.001 local terms energy: -84.978019 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -228.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.915329 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -80.083 Base-Backbone interact. energy: 3.793 local terms energy: -80.592012 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -255.145389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.145389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.145389 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -68.795 Base-Backbone interact. energy: -2.082 local terms energy: -81.890805 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -18.648 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -173.961471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.961471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.961471 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -43.819 Base-Backbone interact. energy: 0.740 local terms energy: -71.955175 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -99.804106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.804106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.804106 (E_RNA) where: Base-Base interactions energy: -42.384 where: short stacking energy: -34.453 Base-Backbone interact. energy: 0.632 local terms energy: -58.051856 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -3.657 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -110.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.082310 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.021 local terms energy: -64.133033 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -92.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.790624 (E_RNA) where: Base-Base interactions energy: -31.520 where: short stacking energy: -28.652 Base-Backbone interact. energy: 0.507 local terms energy: -61.777547 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: 0.289 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -324.190996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.190996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.190996 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -99.059 Base-Backbone interact. energy: 0.185 local terms energy: -104.594028 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -293.354139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354139 (E_RNA) where: Base-Base interactions energy: -196.322 where: short stacking energy: -85.962 Base-Backbone interact. energy: 1.059 local terms energy: -98.091266 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -306.138447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.138447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.138447 (E_RNA) where: Base-Base interactions energy: -204.326 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.389 local terms energy: -101.423959 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -281.885559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.885559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.885559 (E_RNA) where: Base-Base interactions energy: -192.779 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.269 local terms energy: -88.838285 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -264.443447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.443447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.443447 (E_RNA) where: Base-Base interactions energy: -184.827 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.114 local terms energy: -79.502885 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.016 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -202.971529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.971529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.971529 (E_RNA) where: Base-Base interactions energy: -138.051 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.974 local terms energy: -63.946331 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -11.494 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -177.279540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.279540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.279540 (E_RNA) where: Base-Base interactions energy: -103.745 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.280 local terms energy: -73.254534 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -110.997697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.997697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.997697 (E_RNA) where: Base-Base interactions energy: -36.574 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.036 local terms energy: -74.388043 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -5.723 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -100.731728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731728 (E_RNA) where: Base-Base interactions energy: -43.136 where: short stacking energy: -31.927 Base-Backbone interact. energy: -0.215 local terms energy: -57.380625 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -99.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.534602 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.043 local terms energy: -60.092322 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -3.464 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -325.989297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.989297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989297 (E_RNA) where: Base-Base interactions energy: -216.967 where: short stacking energy: -99.095 Base-Backbone interact. energy: -1.023 local terms energy: -107.999414 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.962 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -321.135536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.135536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.135536 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.458 local terms energy: -100.047928 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -298.233314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.233314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.233314 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.064 local terms energy: -95.803585 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -26.042 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -263.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.155810 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.718 local terms energy: -94.065133 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -19.882 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -266.030060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.030060 (E_RNA) where: Base-Base interactions energy: -176.926 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.299 local terms energy: -88.805141 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -20.605 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -231.172861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.172861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.172861 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.693 local terms energy: -85.606781 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -162.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.271227 (E_RNA) where: Base-Base interactions energy: -97.526 where: short stacking energy: -54.211 Base-Backbone interact. energy: 0.026 local terms energy: -64.770431 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -104.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469669 (E_RNA) where: Base-Base interactions energy: -39.723 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.143 local terms energy: -64.603969 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -1.044 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -104.308032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308032 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -38.277 Base-Backbone interact. energy: -0.047 local terms energy: -61.972610 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -4.520 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -97.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.179758 (E_RNA) where: Base-Base interactions energy: -34.296 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.180 local terms energy: -62.703955 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -6.926 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -323.979419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979419 (E_RNA) where: Base-Base interactions energy: -214.918 where: short stacking energy: -97.585 Base-Backbone interact. energy: -1.267 local terms energy: -107.794498 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -324.283181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.283181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.283181 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -99.611 Base-Backbone interact. energy: -1.730 local terms energy: -108.127235 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -292.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576655 (E_RNA) where: Base-Base interactions energy: -197.345 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.047 local terms energy: -95.185257 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -271.662410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.662410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.662410 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.691 local terms energy: -84.839260 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -275.278163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.278163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278163 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -81.679 Base-Backbone interact. energy: -1.138 local terms energy: -90.420387 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -226.323229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323229 (E_RNA) where: Base-Base interactions energy: -149.412 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.066 local terms energy: -76.845394 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -186.228352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.228352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.228352 (E_RNA) where: Base-Base interactions energy: -117.600 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.327 local terms energy: -68.301384 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -4.247 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -111.369524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.369524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.369524 (E_RNA) where: Base-Base interactions energy: -40.943 where: short stacking energy: -40.943 Base-Backbone interact. energy: -0.116 local terms energy: -70.310436 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -113.906254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906254 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -35.340 Base-Backbone interact. energy: 2.795 local terms energy: -72.172467 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -17.400 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -89.932265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.932265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.932265 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -27.229 Base-Backbone interact. energy: -0.154 local terms energy: -59.392852 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.916 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: 89 Temperature: 0.900000 Total energy: -328.753797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.753797 (E_RNA) where: Base-Base interactions energy: -219.252 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.851 local terms energy: -108.651409 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -294.416990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.416990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.416990 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.147 local terms energy: -96.329944 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -312.928387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.928387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928387 (E_RNA) where: Base-Base interactions energy: -209.414 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.225 local terms energy: -103.290330 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -277.853275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.853275 (E_RNA) where: Base-Base interactions energy: -188.236 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.350 local terms energy: -89.267380 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -283.929007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.929007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.929007 (E_RNA) where: Base-Base interactions energy: -194.990 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.223 local terms energy: -88.716473 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -240.226776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.226776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226776 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.107 local terms energy: -92.500330 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -190.096207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.096207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.096207 (E_RNA) where: Base-Base interactions energy: -115.442 where: short stacking energy: -69.982 Base-Backbone interact. energy: -0.288 local terms energy: -74.365762 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -106.241247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.241247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.241247 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.190 local terms energy: -64.649581 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -103.502794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.502794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.502794 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -34.740 Base-Backbone interact. energy: -0.032 local terms energy: -64.154912 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.337 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -98.046527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.046527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.046527 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.252 local terms energy: -61.817762 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -325.212993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212993 (E_RNA) where: Base-Base interactions energy: -220.671 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.049 local terms energy: -104.492613 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -300.528500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.528500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528500 (E_RNA) where: Base-Base interactions energy: -205.158 where: short stacking energy: -88.706 Base-Backbone interact. energy: -1.747 local terms energy: -93.623404 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.449 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -316.750873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.750873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.750873 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -98.816 Base-Backbone interact. energy: -2.603 local terms energy: -96.859874 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -30.449 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: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -262.139772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.139772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139772 (E_RNA) where: Base-Base interactions energy: -171.491 where: short stacking energy: -69.965 Base-Backbone interact. energy: 0.115 local terms energy: -90.763661 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -20.265 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -276.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.498477 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.283 local terms energy: -85.125028 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -249.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778480 (E_RNA) where: Base-Base interactions energy: -174.874 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.417 local terms energy: -74.487488 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -191.526425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.526425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.526425 (E_RNA) where: Base-Base interactions energy: -110.742 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.828 local terms energy: -79.956539 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -111.783303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.783303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.783303 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -40.817 Base-Backbone interact. energy: 0.171 local terms energy: -65.078220 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -108.303700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.303700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.303700 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.325 local terms energy: -66.155882 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -104.084617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.084617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084617 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.105 local terms energy: -64.173576 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -6.527 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -323.209037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.209037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.209037 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.483 local terms energy: -102.505514 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.930 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -320.996210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.996210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.996210 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -101.937 Base-Backbone interact. energy: 0.889 local terms energy: -110.503729 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -301.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.253290 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.198 local terms energy: -91.299907 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -291.442114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.442114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.442114 (E_RNA) where: Base-Base interactions energy: -195.743 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.528 local terms energy: -95.170525 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -268.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.059249 (E_RNA) where: Base-Base interactions energy: -182.536 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.150 local terms energy: -85.373587 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -192.541238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.541238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.541238 (E_RNA) where: Base-Base interactions energy: -114.623 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.418 local terms energy: -77.500018 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -210.439769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439769 (E_RNA) where: Base-Base interactions energy: -141.006 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.118 local terms energy: -69.315014 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -13.054 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -104.574991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.574991 (E_RNA) where: Base-Base interactions energy: -36.948 where: short stacking energy: -32.889 Base-Backbone interact. energy: -0.930 local terms energy: -66.696781 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -111.862039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.862039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.862039 (E_RNA) where: Base-Base interactions energy: -62.741 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.463 local terms energy: -48.657768 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -94.586135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.586135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.586135 (E_RNA) where: Base-Base interactions energy: -33.186 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.080 local terms energy: -61.319865 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -3.657 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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -327.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.983188 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.100 local terms energy: -105.768511 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -17.646 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -313.866728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.866728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.866728 (E_RNA) where: Base-Base interactions energy: -218.979 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.043 local terms energy: -94.844799 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.733 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -300.781581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.781581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.781581 (E_RNA) where: Base-Base interactions energy: -198.448 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.296 local terms energy: -102.037547 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -27.602 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -292.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.531032 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -79.992 Base-Backbone interact. energy: -1.112 local terms energy: -96.096453 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -27.770 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -270.806183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.806183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.806183 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.196 local terms energy: -81.682684 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -17.194 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -205.200250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.200250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.200250 (E_RNA) where: Base-Base interactions energy: -122.616 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.121 local terms energy: -82.463780 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -194.703157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.703157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.703157 (E_RNA) where: Base-Base interactions energy: -116.059 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.249 local terms energy: -78.394439 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -13.209 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -105.022182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.022182 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -31.103 Base-Backbone interact. energy: 0.013 local terms energy: -57.302234 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -116.753505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.753505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.753505 (E_RNA) where: Base-Base interactions energy: -43.843 where: short stacking energy: -39.827 Base-Backbone interact. energy: -0.727 local terms energy: -72.184008 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -104.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.643011 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.107 local terms energy: -64.450455 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -325.749190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749190 (E_RNA) where: Base-Base interactions energy: -218.224 where: short stacking energy: -91.816 Base-Backbone interact. energy: -1.309 local terms energy: -106.215762 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.396 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -312.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.597733 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -96.882 Base-Backbone interact. energy: -1.417 local terms energy: -97.624809 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -11.601 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -302.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.640485 (E_RNA) where: Base-Base interactions energy: -208.971 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.136 local terms energy: -93.533412 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -288.969063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.969063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.969063 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.015 local terms energy: -96.465133 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -268.806553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.806553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.806553 (E_RNA) where: Base-Base interactions energy: -172.437 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.289 local terms energy: -96.080981 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -17.326 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -167.458660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.458660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.458660 (E_RNA) where: Base-Base interactions energy: -89.500 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.292 local terms energy: -77.666482 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.469 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -206.057278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.057278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057278 (E_RNA) where: Base-Base interactions energy: -131.812 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.300 local terms energy: -73.945286 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.359 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -108.361695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.361695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361695 (E_RNA) where: Base-Base interactions energy: -40.899 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.387 local terms energy: -67.075829 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -99.061889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.061889 (E_RNA) where: Base-Base interactions energy: -40.093 where: short stacking energy: -29.026 Base-Backbone interact. energy: -1.458 local terms energy: -57.510946 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.589 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -90.208430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.208430 (E_RNA) where: Base-Base interactions energy: -26.914 where: short stacking energy: -13.581 Base-Backbone interact. energy: -1.229 local terms energy: -62.065230 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -328.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.249450 (E_RNA) where: Base-Base interactions energy: -222.029 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.285 local terms energy: -105.935728 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.153 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -325.042425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.042425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042425 (E_RNA) where: Base-Base interactions energy: -216.852 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.678 local terms energy: -107.512732 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -292.359349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.359349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.359349 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.077 local terms energy: -94.201080 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -294.414675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.414675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.414675 (E_RNA) where: Base-Base interactions energy: -191.907 where: short stacking energy: -91.648 Base-Backbone interact. energy: 0.750 local terms energy: -103.256837 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -256.124634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.124634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.124634 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.015 local terms energy: -84.862383 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -197.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.185197 (E_RNA) where: Base-Base interactions energy: -122.202 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.574 local terms energy: -74.409125 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -232.418021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.418021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.418021 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -66.348 Base-Backbone interact. energy: 1.214 local terms energy: -86.834737 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -108.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371727 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -21.271 Base-Backbone interact. energy: -0.116 local terms energy: -62.614292 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.859 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -107.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.544822 (E_RNA) where: Base-Base interactions energy: -35.644 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.181 local terms energy: -71.719756 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -8.389 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -98.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.029380 (E_RNA) where: Base-Base interactions energy: -30.990 where: short stacking energy: -25.225 Base-Backbone interact. energy: 0.351 local terms energy: -67.390416 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -0.035 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -325.544380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.544380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.544380 (E_RNA) where: Base-Base interactions energy: -218.633 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.647 local terms energy: -106.264591 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -28.642 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -326.371675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.371675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.371675 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -106.771 Base-Backbone interact. energy: -0.001 local terms energy: -104.290085 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -32.156 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -290.998216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.998216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.998216 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.216 local terms energy: -89.979626 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -15.998 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -290.401340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.401340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.401340 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.063 local terms energy: -97.415883 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -28.311 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -254.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.400294 (E_RNA) where: Base-Base interactions energy: -179.621 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.332 local terms energy: -74.446877 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -223.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117428 (E_RNA) where: Base-Base interactions energy: -148.464 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.801 local terms energy: -73.851962 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -182.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.034932 (E_RNA) where: Base-Base interactions energy: -112.114 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.149 local terms energy: -69.772233 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.223 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.970083 (E_RNA) where: Base-Base interactions energy: -39.319 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.062 local terms energy: -57.589206 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -114.479219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.479219 (E_RNA) where: Base-Base interactions energy: -54.564 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.251 local terms energy: -59.664351 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -7.840 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: 95 Temperature: 1.350000 Total energy: -102.166053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.166053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.166053 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.353 local terms energy: -61.474520 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -7.770 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -319.485796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.485796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.485796 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.002 local terms energy: -103.527579 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -318.712227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.712227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.712227 (E_RNA) where: Base-Base interactions energy: -212.082 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.285 local terms energy: -106.345315 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -27.582 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -303.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.482749 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.586 local terms energy: -94.047079 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -260.073467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.073467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.073467 (E_RNA) where: Base-Base interactions energy: -174.829 where: short stacking energy: -74.914 Base-Backbone interact. energy: 1.004 local terms energy: -86.248158 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -14.968 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -251.072432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.072432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.072432 (E_RNA) where: Base-Base interactions energy: -165.547 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.340 local terms energy: -85.185016 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -219.476642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.476642 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.233 local terms energy: -86.668271 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -114.565349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565349 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -44.119 Base-Backbone interact. energy: -0.116 local terms energy: -68.956598 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -170.714358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.714358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.714358 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.157 local terms energy: -65.880732 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -14.211 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: 96 Temperature: 1.300000 Total energy: -108.814214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.814214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.814214 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.270 local terms energy: -64.716533 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: 1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -105.044421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.044421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.044421 (E_RNA) where: Base-Base interactions energy: -39.537 where: short stacking energy: -26.064 Base-Backbone interact. energy: 0.130 local terms energy: -65.637936 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -326.327373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.327373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.327373 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.005 local terms energy: -109.782321 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.635 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -321.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.726238 (E_RNA) where: Base-Base interactions energy: -214.355 where: short stacking energy: -98.077 Base-Backbone interact. energy: 1.209 local terms energy: -108.580240 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -30.573 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -290.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594069 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.086 local terms energy: -98.389807 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -24.399 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -270.700933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.700933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.700933 (E_RNA) where: Base-Base interactions energy: -183.161 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.617 local terms energy: -86.922287 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -19.039 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: 97 Temperature: 1.100000 Total energy: -254.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.772412 (E_RNA) where: Base-Base interactions energy: -167.628 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.020 local terms energy: -87.124134 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.677 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -212.175284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.175284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175284 (E_RNA) where: Base-Base interactions energy: -137.230 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.214 local terms energy: -74.731156 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -111.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.682491 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.049 local terms energy: -76.150827 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -169.148056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.148056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148056 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.240 local terms energy: -74.661654 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -95.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690811 (E_RNA) where: Base-Base interactions energy: -42.621 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.364 local terms energy: -52.706109 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -6.089 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -107.645105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.645105 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -43.770 Base-Backbone interact. energy: -0.214 local terms energy: -60.485878 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -328.043629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.043629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043629 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.920 local terms energy: -98.834650 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.104 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -315.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.604959 (E_RNA) where: Base-Base interactions energy: -207.174 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.587 local terms energy: -107.843137 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -18.121 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -284.691199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.691199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.691199 (E_RNA) where: Base-Base interactions energy: -191.888 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.461 local terms energy: -92.341828 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -17.032 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -283.920509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.920509 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.001 local terms energy: -92.330462 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -223.462975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462975 (E_RNA) where: Base-Base interactions energy: -148.057 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.849 local terms energy: -74.557256 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -13.505 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -215.049733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.049733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.049733 (E_RNA) where: Base-Base interactions energy: -135.485 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.038 local terms energy: -79.526630 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -19.014 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -164.390655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.390655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.390655 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -49.239 Base-Backbone interact. energy: -0.209 local terms energy: -79.027602 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -105.486338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486338 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.370 local terms energy: -61.795482 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -145.015698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.015698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.015698 (E_RNA) where: Base-Base interactions energy: -90.792 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.113 local terms energy: -54.110307 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -5.975 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: 98 Temperature: 1.350000 Total energy: -100.456747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456747 (E_RNA) where: Base-Base interactions energy: -39.058 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.295 local terms energy: -61.103469 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -327.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.808929 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.672 local terms energy: -107.976412 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -288.260706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.260706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.260706 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -82.908 Base-Backbone interact. energy: -1.183 local terms energy: -90.513014 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -301.447399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.447399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.447399 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.073 local terms energy: -102.588317 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -14.465 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -241.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.356629 (E_RNA) where: Base-Base interactions energy: -164.027 where: short stacking energy: -73.425 Base-Backbone interact. energy: 0.268 local terms energy: -77.597792 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -17.932 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -273.922037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.922037 (E_RNA) where: Base-Base interactions energy: -186.222 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.075 local terms energy: -87.624899 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -185.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759168 (E_RNA) where: Base-Base interactions energy: -108.270 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.112 local terms energy: -77.377150 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.869 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -120.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.667186 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -43.252 Base-Backbone interact. energy: 1.821 local terms energy: -68.151149 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -174.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.266732 (E_RNA) where: Base-Base interactions energy: -105.142 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.331 local terms energy: -68.793611 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -93.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.916901 (E_RNA) where: Base-Base interactions energy: -28.903 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.125 local terms energy: -64.888572 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -92.608905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.608905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.608905 (E_RNA) where: Base-Base interactions energy: -33.168 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.250 local terms energy: -59.190746 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -328.254456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254456 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.661 local terms energy: -102.171425 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -285.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098867 (E_RNA) where: Base-Base interactions energy: -189.834 where: short stacking energy: -73.872 Base-Backbone interact. energy: -0.473 local terms energy: -94.791017 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -314.020394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.020394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020394 (E_RNA) where: Base-Base interactions energy: -219.034 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.892 local terms energy: -94.094743 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -270.617164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.617164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617164 (E_RNA) where: Base-Base interactions energy: -177.563 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.501 local terms energy: -92.552757 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -23.531 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -280.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.521606 (E_RNA) where: Base-Base interactions energy: -191.406 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.562 local terms energy: -88.552774 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -27.527 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -163.358949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.358949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.358949 (E_RNA) where: Base-Base interactions energy: -72.813 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.192 local terms energy: -90.353432 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -188.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.433614 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.271 local terms energy: -78.771643 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -125.571889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.571889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.571889 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -40.004 Base-Backbone interact. energy: 0.209 local terms energy: -77.437532 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -14.220 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: 100 Temperature: 1.300000 Total energy: -102.260276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.260276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260276 (E_RNA) where: Base-Base interactions energy: -33.312 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.164 local terms energy: -68.784396 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -91.474066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.474066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.474066 (E_RNA) where: Base-Base interactions energy: -30.216 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.220 local terms energy: -61.038567 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.603 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -327.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098152 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.426 local terms energy: -106.226746 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -312.340182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.340182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.340182 (E_RNA) where: Base-Base interactions energy: -206.420 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.115 local terms energy: -105.805169 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.982 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -285.243438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.243438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.243438 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.263 local terms energy: -93.718856 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -285.111199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.111199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.111199 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -70.504 Base-Backbone interact. energy: -0.245 local terms energy: -91.831694 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -288.516716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.516716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.516716 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.041 local terms energy: -81.928616 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -216.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421790 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.715 local terms energy: -85.843702 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -19.199 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: 101 Temperature: 1.200000 Total energy: -127.806380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.806380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.806380 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -44.782 Base-Backbone interact. energy: -0.218 local terms energy: -60.327034 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -120.000060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.000060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.000060 (E_RNA) where: Base-Base interactions energy: -54.135 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.154 local terms energy: -65.710513 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -99.633887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633887 (E_RNA) where: Base-Base interactions energy: -27.877 where: short stacking energy: -23.893 Base-Backbone interact. energy: -0.307 local terms energy: -71.449365 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -105.956026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.956026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.956026 (E_RNA) where: Base-Base interactions energy: -41.312 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.295 local terms energy: -64.348795 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -329.151469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.151469 (E_RNA) where: Base-Base interactions energy: -221.110 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.002 local terms energy: -108.039451 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -327.804401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.804401 (E_RNA) where: Base-Base interactions energy: -216.966 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.008 local terms energy: -110.829723 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -292.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.846134 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -76.032 Base-Backbone interact. energy: -1.263 local terms energy: -93.064135 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -268.980852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.980852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.980852 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -77.000 Base-Backbone interact. energy: 0.363 local terms energy: -80.282945 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -282.039209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039209 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.454 local terms energy: -88.269712 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -235.134963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134963 (E_RNA) where: Base-Base interactions energy: -153.060 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.470 local terms energy: -81.604218 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -125.507449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.507449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.507449 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.617 local terms energy: -64.194150 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -4.673 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -116.092563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.092563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.092563 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.467 local terms energy: -70.877700 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -101.202394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.202394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.202394 (E_RNA) where: Base-Base interactions energy: -39.494 where: short stacking energy: -30.568 Base-Backbone interact. energy: -0.128 local terms energy: -61.580799 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -109.313764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313764 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -35.269 Base-Backbone interact. energy: -1.278 local terms energy: -62.543032 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -322.870871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.870871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870871 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.004 local terms energy: -104.573237 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -323.619054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.619054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.619054 (E_RNA) where: Base-Base interactions energy: -218.631 where: short stacking energy: -98.167 Base-Backbone interact. energy: -1.178 local terms energy: -103.810908 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -29.456 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -272.460479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.460479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460479 (E_RNA) where: Base-Base interactions energy: -180.733 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.236 local terms energy: -91.491771 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -277.465526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.465526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.465526 (E_RNA) where: Base-Base interactions energy: -186.634 where: short stacking energy: -75.033 Base-Backbone interact. energy: -1.502 local terms energy: -89.328901 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -269.219391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.219391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.219391 (E_RNA) where: Base-Base interactions energy: -182.793 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.480 local terms energy: -85.945866 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -247.109553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.109553 (E_RNA) where: Base-Base interactions energy: -164.899 where: short stacking energy: -76.849 Base-Backbone interact. energy: -1.289 local terms energy: -80.921644 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -121.247661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.247661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.247661 (E_RNA) where: Base-Base interactions energy: -50.872 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.164 local terms energy: -70.212156 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -110.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523655 (E_RNA) where: Base-Base interactions energy: -43.045 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.164 local terms energy: -67.315108 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -103.964384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.964384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964384 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -32.067 Base-Backbone interact. energy: 0.830 local terms energy: -64.292526 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -101.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.072704 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.637 local terms energy: -57.018681 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -326.538839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.538839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.538839 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.208 local terms energy: -99.380566 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -314.040194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.040194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.040194 (E_RNA) where: Base-Base interactions energy: -208.960 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.039 local terms energy: -105.041459 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -295.998088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.998088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.998088 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.010 local terms energy: -94.441331 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -270.269980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.269980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.269980 (E_RNA) where: Base-Base interactions energy: -189.616 where: short stacking energy: -67.553 Base-Backbone interact. energy: -1.083 local terms energy: -79.570267 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -15.914 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: 104 Temperature: 1.100000 Total energy: -279.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560211 (E_RNA) where: Base-Base interactions energy: -186.645 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.327 local terms energy: -92.588144 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -262.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.317701 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -68.762 Base-Backbone interact. energy: -0.325 local terms energy: -87.102023 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -24.834 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -128.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.399566 (E_RNA) where: Base-Base interactions energy: -48.471 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.158 local terms energy: -79.771433 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -8.751 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -119.499680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.499680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.499680 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -29.696 Base-Backbone interact. energy: -0.226 local terms energy: -66.866997 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -1.979 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -104.916702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.916702 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -41.705 Base-Backbone interact. energy: -0.178 local terms energy: -62.008104 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -106.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.598066 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -42.577 Base-Backbone interact. energy: -0.526 local terms energy: -62.473301 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -321.509217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.509217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.509217 (E_RNA) where: Base-Base interactions energy: -215.216 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.054 local terms energy: -106.239485 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -28.656 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -296.825456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.825456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.825456 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.005 local terms energy: -93.579397 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -304.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.073354 (E_RNA) where: Base-Base interactions energy: -208.326 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.694 local terms energy: -95.053203 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -28.499 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -274.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.284829 (E_RNA) where: Base-Base interactions energy: -183.614 where: short stacking energy: -79.327 Base-Backbone interact. energy: -1.161 local terms energy: -89.509452 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -264.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923876 (E_RNA) where: Base-Base interactions energy: -176.356 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.068 local terms energy: -88.499626 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -10.078 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -260.813124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.813124 (E_RNA) where: Base-Base interactions energy: -167.780 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.541 local terms energy: -92.491865 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -22.761 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -102.385814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.385814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.385814 (E_RNA) where: Base-Base interactions energy: -42.923 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.608 local terms energy: -58.854625 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -6.134 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -113.907027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.907027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.907027 (E_RNA) where: Base-Base interactions energy: -50.769 where: short stacking energy: -23.760 Base-Backbone interact. energy: 0.228 local terms energy: -63.365273 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.019 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -95.587166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.587166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.587166 (E_RNA) where: Base-Base interactions energy: -36.819 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.218 local terms energy: -58.550165 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -97.256591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.256591 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -31.111 Base-Backbone interact. energy: 0.094 local terms energy: -64.632124 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -328.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021591 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.568 local terms energy: -110.783773 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.863 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -311.941887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.941887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.941887 (E_RNA) where: Base-Base interactions energy: -212.401 where: short stacking energy: -84.925 Base-Backbone interact. energy: -2.083 local terms energy: -97.457158 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -279.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.802930 (E_RNA) where: Base-Base interactions energy: -180.276 where: short stacking energy: -84.461 Base-Backbone interact. energy: -1.089 local terms energy: -98.438098 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.572 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -308.106349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106349 (E_RNA) where: Base-Base interactions energy: -211.086 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.155 local terms energy: -96.865917 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -286.714055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714055 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.448 local terms energy: -101.851970 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -25.081 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -249.376863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.376863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.376863 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -64.474 Base-Backbone interact. energy: -1.137 local terms energy: -89.720537 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -115.942880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.942880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.942880 (E_RNA) where: Base-Base interactions energy: -53.544 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.788 local terms energy: -61.610499 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -6.517 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -105.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.517863 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.127 local terms energy: -64.347907 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -104.658325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658325 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -29.506 Base-Backbone interact. energy: -0.556 local terms energy: -70.156439 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -6.197 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -89.685517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.685517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.685517 (E_RNA) where: Base-Base interactions energy: -25.249 where: short stacking energy: -25.057 Base-Backbone interact. energy: 0.144 local terms energy: -64.580150 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: 1.819 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -325.793352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.793352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.793352 (E_RNA) where: Base-Base interactions energy: -220.640 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.004 local terms energy: -105.149541 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.534 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -321.532925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.532925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.532925 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -87.443 Base-Backbone interact. energy: -1.132 local terms energy: -98.717293 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -289.768514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768514 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -81.801 Base-Backbone interact. energy: -1.025 local terms energy: -90.222852 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -281.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.588915 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.037 local terms energy: -95.343646 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -26.439 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: 107 Temperature: 1.100000 Total energy: -300.655081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.655081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.655081 (E_RNA) where: Base-Base interactions energy: -194.699 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.154 local terms energy: -105.802024 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -252.151586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151586 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.107 local terms energy: -80.145357 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.050 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -119.881818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.881818 (E_RNA) where: Base-Base interactions energy: -54.247 where: short stacking energy: -41.609 Base-Backbone interact. energy: -0.340 local terms energy: -65.294813 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -1.502 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -138.922317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.922317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.922317 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -44.049 Base-Backbone interact. energy: -0.142 local terms energy: -70.018805 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -95.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274367 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -31.310 Base-Backbone interact. energy: 0.631 local terms energy: -56.103974 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.559 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -107.371136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371136 (E_RNA) where: Base-Base interactions energy: -41.819 where: short stacking energy: -29.445 Base-Backbone interact. energy: -0.410 local terms energy: -65.141389 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -6.854 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -332.436993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.436993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436993 (E_RNA) where: Base-Base interactions energy: -220.326 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.527 local terms energy: -111.584371 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -308.881016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.881016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.881016 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -82.068 Base-Backbone interact. energy: -1.129 local terms energy: -95.231147 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -295.933096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.933096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.933096 (E_RNA) where: Base-Base interactions energy: -192.805 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.866 local terms energy: -102.262008 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -283.112334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.112334 (E_RNA) where: Base-Base interactions energy: -188.451 where: short stacking energy: -75.312 Base-Backbone interact. energy: 0.646 local terms energy: -95.307354 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.236 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -290.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069852 (E_RNA) where: Base-Base interactions energy: -192.558 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.008 local terms energy: -97.504317 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -13.188 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -236.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.022011 (E_RNA) where: Base-Base interactions energy: -147.712 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.018 local terms energy: -88.291998 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -126.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044849 (E_RNA) where: Base-Base interactions energy: -51.371 where: short stacking energy: -35.354 Base-Backbone interact. energy: 1.752 local terms energy: -76.425557 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -107.990025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990025 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -33.568 Base-Backbone interact. energy: 0.639 local terms energy: -64.452039 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -108.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340659 (E_RNA) where: Base-Base interactions energy: -48.049 where: short stacking energy: -42.148 Base-Backbone interact. energy: -0.433 local terms energy: -59.858746 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -104.882654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.882654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.882654 (E_RNA) where: Base-Base interactions energy: -29.593 where: short stacking energy: -23.820 Base-Backbone interact. energy: -0.105 local terms energy: -75.184211 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -15.962 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -330.685971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.685971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.685971 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.281 local terms energy: -105.507579 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -313.775247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.775247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775247 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.061 local terms energy: -99.625096 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -9.954 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -289.202147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.202147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.202147 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.206 local terms energy: -95.815283 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -309.059920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.059920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.059920 (E_RNA) where: Base-Base interactions energy: -209.799 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.221 local terms energy: -99.040424 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -273.837364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.837364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837364 (E_RNA) where: Base-Base interactions energy: -188.110 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.766 local terms energy: -84.961096 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -259.852908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.852908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.852908 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.351 local terms energy: -87.714449 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -19.903 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -111.635154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.635154 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.101 local terms energy: -64.970261 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -110.529294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.529294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.529294 (E_RNA) where: Base-Base interactions energy: -49.190 where: short stacking energy: -39.350 Base-Backbone interact. energy: 0.034 local terms energy: -61.373907 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -105.245976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.245976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.245976 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -30.982 Base-Backbone interact. energy: 0.043 local terms energy: -53.764921 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -91.580346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.580346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.580346 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -24.049 Base-Backbone interact. energy: 0.746 local terms energy: -57.343574 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.926 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -305.408612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408612 (E_RNA) where: Base-Base interactions energy: -206.222 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.436 local terms energy: -98.750675 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -313.768154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768154 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.125 local terms energy: -103.968949 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -13.074 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -306.208202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.208202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.208202 (E_RNA) where: Base-Base interactions energy: -206.057 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.038 local terms energy: -100.113051 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -27.236 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -279.983278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983278 (E_RNA) where: Base-Base interactions energy: -192.671 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.033 local terms energy: -87.279672 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -287.528912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.528912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.528912 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.838 local terms energy: -91.755724 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -262.957457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.957457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.957457 (E_RNA) where: Base-Base interactions energy: -187.771 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.323 local terms energy: -74.863227 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -112.079005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.079005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.079005 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -33.574 Base-Backbone interact. energy: -0.401 local terms energy: -70.151797 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -104.788619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.788619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.788619 (E_RNA) where: Base-Base interactions energy: -47.358 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.414 local terms energy: -57.015680 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -92.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.740126 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -31.967 Base-Backbone interact. energy: -0.349 local terms energy: -57.768516 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -6.155 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -98.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.403204 (E_RNA) where: Base-Base interactions energy: -35.311 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.250 local terms energy: -62.842580 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -313.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.532957 (E_RNA) where: Base-Base interactions energy: -215.026 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.123 local terms energy: -98.383551 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -321.652223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.652223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.652223 (E_RNA) where: Base-Base interactions energy: -214.551 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.609 local terms energy: -106.492695 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.491 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -308.533086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.533086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.533086 (E_RNA) where: Base-Base interactions energy: -209.452 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.396 local terms energy: -98.685999 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -16.513 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -289.811631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.811631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.811631 (E_RNA) where: Base-Base interactions energy: -191.711 where: short stacking energy: -73.834 Base-Backbone interact. energy: -0.169 local terms energy: -97.932035 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -22.641 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -264.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.872622 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.127 local terms energy: -86.133759 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -263.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402111 (E_RNA) where: Base-Base interactions energy: -181.771 where: short stacking energy: -77.138 Base-Backbone interact. energy: 1.724 local terms energy: -83.355114 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -111.472051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.472051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.472051 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -47.453 Base-Backbone interact. energy: 1.061 local terms energy: -65.080055 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -8.378 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -120.607033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.607033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.607033 (E_RNA) where: Base-Base interactions energy: -66.551 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.198 local terms energy: -53.858598 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -101.735716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.735716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.735716 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -22.086 Base-Backbone interact. energy: -0.209 local terms energy: -72.384726 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -109.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.775081 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.389 local terms energy: -52.642171 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -325.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777970 (E_RNA) where: Base-Base interactions energy: -220.304 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.019 local terms energy: -105.454573 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -303.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.182647 (E_RNA) where: Base-Base interactions energy: -200.398 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.006 local terms energy: -102.778489 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.501 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -290.441875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.441875 (E_RNA) where: Base-Base interactions energy: -197.029 where: short stacking energy: -76.418 Base-Backbone interact. energy: -0.029 local terms energy: -93.383284 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -311.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.706942 (E_RNA) where: Base-Base interactions energy: -208.118 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.007 local terms energy: -103.581300 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -280.196143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.196143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196143 (E_RNA) where: Base-Base interactions energy: -187.014 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.040 local terms energy: -93.142508 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -258.092891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.092891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.092891 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.512 local terms energy: -82.437663 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -116.551590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.551590 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -25.141 Base-Backbone interact. energy: -1.057 local terms energy: -61.157979 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -108.931162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.931162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.931162 (E_RNA) where: Base-Base interactions energy: -30.690 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.215 local terms energy: -78.026101 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -10.229 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: 112 Temperature: 1.300000 Total energy: -127.572556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.572556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.572556 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.503 local terms energy: -70.508462 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -89.304453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.304453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.304453 (E_RNA) where: Base-Base interactions energy: -28.018 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.197 local terms energy: -61.089144 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -330.121791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.121791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.121791 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.758 local terms energy: -106.713388 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -301.676609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676609 (E_RNA) where: Base-Base interactions energy: -201.037 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.001 local terms energy: -100.638326 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -27.035 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -295.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485059 (E_RNA) where: Base-Base interactions energy: -194.682 where: short stacking energy: -85.961 Base-Backbone interact. energy: -2.377 local terms energy: -98.425750 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -283.355735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.355735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.355735 (E_RNA) where: Base-Base interactions energy: -198.271 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.037 local terms energy: -85.047763 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -13.316 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -290.433140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.433140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.433140 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.593 local terms energy: -94.505676 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -250.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.785625 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -74.690 Base-Backbone interact. energy: 0.178 local terms energy: -78.900960 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -119.932828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.932828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.932828 (E_RNA) where: Base-Base interactions energy: -51.595 where: short stacking energy: -44.044 Base-Backbone interact. energy: 0.118 local terms energy: -68.456251 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -210.381386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.381386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.381386 (E_RNA) where: Base-Base interactions energy: -143.929 where: short stacking energy: -57.572 Base-Backbone interact. energy: 5.029 local terms energy: -71.480816 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -110.839975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839975 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -31.299 Base-Backbone interact. energy: -1.445 local terms energy: -61.896100 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.108 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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -95.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265444 (E_RNA) where: Base-Base interactions energy: -38.058 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.240 local terms energy: -56.967474 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -317.822029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.822029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822029 (E_RNA) where: Base-Base interactions energy: -207.517 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.697 local terms energy: -109.608425 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -298.361587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361587 (E_RNA) where: Base-Base interactions energy: -207.446 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.055 local terms energy: -90.860420 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -302.349753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.349753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.349753 (E_RNA) where: Base-Base interactions energy: -201.547 where: short stacking energy: -83.798 Base-Backbone interact. energy: -0.310 local terms energy: -100.492950 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -292.322280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322280 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.104 local terms energy: -94.657125 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.956 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -315.035424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035424 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.047 local terms energy: -100.352642 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -29.784 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -272.772790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772790 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.415 local terms energy: -79.954565 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -15.029 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -236.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.653964 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.665 local terms energy: -66.976774 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -6.513 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -113.250379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.250379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.250379 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.331 local terms energy: -67.604103 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -102.570408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.570408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.570408 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -30.213 Base-Backbone interact. energy: -1.326 local terms energy: -71.031180 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -82.804244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.804244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.804244 (E_RNA) where: Base-Base interactions energy: -24.029 where: short stacking energy: -21.370 Base-Backbone interact. energy: 0.078 local terms energy: -58.853552 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -327.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.566710 (E_RNA) where: Base-Base interactions energy: -217.182 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.164 local terms energy: -110.220179 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -30.748 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -301.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.279439 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -87.307 Base-Backbone interact. energy: -1.190 local terms energy: -92.619300 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -27.843 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -298.812493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.812493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.812493 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -90.227 Base-Backbone interact. energy: -1.045 local terms energy: -98.505287 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -321.196163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.196163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.196163 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.004 local terms energy: -96.729582 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -29.246 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -278.807955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.807955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.807955 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.238 local terms energy: -92.613162 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -25.276 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -261.320926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.320926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.320926 (E_RNA) where: Base-Base interactions energy: -177.932 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.395 local terms energy: -82.993274 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -15.495 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -261.264846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.264846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.264846 (E_RNA) where: Base-Base interactions energy: -168.542 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.771 local terms energy: -91.951285 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -21.161 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -109.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.220489 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -40.936 Base-Backbone interact. energy: 0.613 local terms energy: -55.126900 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -7.403 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -102.397246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.397246 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.161 local terms energy: -65.555435 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -98.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062619 (E_RNA) where: Base-Base interactions energy: -35.039 where: short stacking energy: -32.139 Base-Backbone interact. energy: -2.221 local terms energy: -60.802430 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -1.703 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -322.875332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875332 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.793 local terms energy: -104.557562 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -306.076554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.076554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.076554 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -84.951 Base-Backbone interact. energy: -1.121 local terms energy: -99.081044 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -313.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.169067 (E_RNA) where: Base-Base interactions energy: -209.599 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.171 local terms energy: -103.398345 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -290.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.242891 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.128 local terms energy: -92.709913 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -265.617710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.617710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.617710 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.316 local terms energy: -81.630106 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -264.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.388993 (E_RNA) where: Base-Base interactions energy: -168.054 where: short stacking energy: -75.006 Base-Backbone interact. energy: -0.757 local terms energy: -95.577252 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -299.287801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.287801 (E_RNA) where: Base-Base interactions energy: -205.098 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.772 local terms energy: -93.417598 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -115.852148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.852148 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.129 local terms energy: -69.334391 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -111.246283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.246283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.246283 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.305 local terms energy: -65.907215 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -112.645044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.645044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.645044 (E_RNA) where: Base-Base interactions energy: -44.579 where: short stacking energy: -38.190 Base-Backbone interact. energy: 1.069 local terms energy: -69.135331 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -331.861239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.861239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.861239 (E_RNA) where: Base-Base interactions energy: -229.764 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.035 local terms energy: -102.061989 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -30.228 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -311.782384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.782384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.782384 (E_RNA) where: Base-Base interactions energy: -211.841 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.021 local terms energy: -99.920208 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -15.856 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -301.385929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.385929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.385929 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.043 local terms energy: -100.721786 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -291.446796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.446796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.446796 (E_RNA) where: Base-Base interactions energy: -205.218 where: short stacking energy: -86.266 Base-Backbone interact. energy: 0.576 local terms energy: -86.805551 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -262.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.425749 (E_RNA) where: Base-Base interactions energy: -174.665 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.783 local terms energy: -86.977216 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -257.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.795989 (E_RNA) where: Base-Base interactions energy: -178.977 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.125 local terms energy: -78.694134 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -239.230483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.230483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.230483 (E_RNA) where: Base-Base interactions energy: -156.559 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.171 local terms energy: -82.499872 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -102.869443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.869443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.869443 (E_RNA) where: Base-Base interactions energy: -31.695 where: short stacking energy: -25.370 Base-Backbone interact. energy: -0.064 local terms energy: -71.110365 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -108.018249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.018249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.018249 (E_RNA) where: Base-Base interactions energy: -39.283 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.695 local terms energy: -68.040341 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -109.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.265711 (E_RNA) where: Base-Base interactions energy: -41.611 where: short stacking energy: -35.038 Base-Backbone interact. energy: -0.520 local terms energy: -67.134105 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: 0.106 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -322.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.666802 (E_RNA) where: Base-Base interactions energy: -213.172 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.309 local terms energy: -109.186324 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -326.044913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.044913 (E_RNA) where: Base-Base interactions energy: -220.551 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.344 local terms energy: -105.149564 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -300.401098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.401098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.401098 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.004 local terms energy: -93.059746 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.571 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -284.823554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.823554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.823554 (E_RNA) where: Base-Base interactions energy: -188.042 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.767 local terms energy: -96.015028 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -281.534688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.534688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.534688 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.403 local terms energy: -80.527087 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -286.697871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.697871 (E_RNA) where: Base-Base interactions energy: -185.538 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.829 local terms energy: -100.330308 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -253.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.578670 (E_RNA) where: Base-Base interactions energy: -161.759 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.770 local terms energy: -91.049479 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -99.847835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.847835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.847835 (E_RNA) where: Base-Base interactions energy: -35.454 where: short stacking energy: -31.732 Base-Backbone interact. energy: -0.500 local terms energy: -63.894231 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 5.802 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -104.388077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.388077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.388077 (E_RNA) where: Base-Base interactions energy: -43.177 where: short stacking energy: -27.813 Base-Backbone interact. energy: 0.065 local terms energy: -61.276337 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -98.319420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.319420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.319420 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.301 local terms energy: -60.323662 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -324.368499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.368499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.368499 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.194 local terms energy: -102.018569 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -300.989245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.989245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989245 (E_RNA) where: Base-Base interactions energy: -204.189 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.046 local terms energy: -96.754387 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -321.222081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.222081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.222081 (E_RNA) where: Base-Base interactions energy: -217.215 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.042 local terms energy: -103.965293 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -293.461707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.461707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.461707 (E_RNA) where: Base-Base interactions energy: -201.778 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.131 local terms energy: -91.552807 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.506 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -279.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.657054 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.325 local terms energy: -93.711403 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -9.539 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -274.753354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753354 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.755 local terms energy: -89.746324 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -252.795337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.795337 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.350 local terms energy: -88.450747 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -108.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.612870 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -28.649 Base-Backbone interact. energy: 0.339 local terms energy: -70.532083 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -1.534 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -105.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.139830 (E_RNA) where: Base-Base interactions energy: -39.406 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.161 local terms energy: -65.572636 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 1.083 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -96.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.024779 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.525 local terms energy: -63.342299 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -329.119589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119589 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -101.774 Base-Backbone interact. energy: -2.019 local terms energy: -110.999429 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -18.789 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -305.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.882017 (E_RNA) where: Base-Base interactions energy: -205.377 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.003 local terms energy: -100.502058 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -318.096816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.096816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.096816 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.003 local terms energy: -98.397841 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -308.512187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512187 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.216 local terms energy: -97.993760 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -27.791 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -261.123021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.123021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.123021 (E_RNA) where: Base-Base interactions energy: -183.512 where: short stacking energy: -67.348 Base-Backbone interact. energy: -1.050 local terms energy: -76.561431 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -276.976880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.976880 (E_RNA) where: Base-Base interactions energy: -185.407 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.590 local terms energy: -90.979843 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.123 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -252.723441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.723441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.723441 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.407 local terms energy: -86.080748 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -106.862394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862394 (E_RNA) where: Base-Base interactions energy: -38.412 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.304 local terms energy: -68.145715 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -99.306541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.306541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.306541 (E_RNA) where: Base-Base interactions energy: -42.285 where: short stacking energy: -28.746 Base-Backbone interact. energy: -1.235 local terms energy: -55.786985 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -100.318664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.318664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318664 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.347 local terms energy: -57.507971 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -325.024977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024977 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.010 local terms energy: -109.112438 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -29.328 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -318.891885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.891885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.891885 (E_RNA) where: Base-Base interactions energy: -214.365 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.000 local terms energy: -104.526792 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -292.584702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584702 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.003 local terms energy: -97.263244 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -303.793763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.793763 (E_RNA) where: Base-Base interactions energy: -208.588 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.493 local terms energy: -94.712877 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -259.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.274962 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -71.345 Base-Backbone interact. energy: -0.391 local terms energy: -82.053305 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -219.592163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.592163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592163 (E_RNA) where: Base-Base interactions energy: -143.706 where: short stacking energy: -67.134 Base-Backbone interact. energy: -0.288 local terms energy: -75.597736 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -250.058745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.058745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.058745 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.195 local terms energy: -85.861480 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -18.595 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -110.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.486778 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -47.792 Base-Backbone interact. energy: -0.606 local terms energy: -61.653374 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -104.334642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.334642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334642 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.009 local terms energy: -69.321926 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -5.576 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -105.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.500693 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -27.915 Base-Backbone interact. energy: 0.761 local terms energy: -69.165385 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -334.771577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.771577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.771577 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -107.006 Base-Backbone interact. energy: 0.528 local terms energy: -102.699819 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -318.717997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.717997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717997 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.132 local terms energy: -102.427607 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.759 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: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -319.295612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.295612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.295612 (E_RNA) where: Base-Base interactions energy: -217.738 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.083 local terms energy: -101.474109 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -283.556626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.556626 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -77.879 Base-Backbone interact. energy: -0.469 local terms energy: -81.253091 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -14.886 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -217.346459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.346459 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.245 local terms energy: -70.999593 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -249.195128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.195128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.195128 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.234 local terms energy: -84.925421 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -15.283 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -232.873670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.873670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.873670 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.122 local terms energy: -97.008948 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -103.380869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.380869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.380869 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.108 local terms energy: -70.380155 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -118.847916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.847916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.847916 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -43.562 Base-Backbone interact. energy: 0.482 local terms energy: -70.305658 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.304 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -91.316086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.316086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.316086 (E_RNA) where: Base-Base interactions energy: -37.518 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.292 local terms energy: -53.506074 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -330.670953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.670953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.670953 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.080 local terms energy: -110.475536 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -312.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440594 (E_RNA) where: Base-Base interactions energy: -223.084 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.030 local terms energy: -89.326557 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -26.319 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -311.294814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.294814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.294814 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.190 local terms energy: -106.865566 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -290.266244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.266244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.266244 (E_RNA) where: Base-Base interactions energy: -193.981 where: short stacking energy: -81.829 Base-Backbone interact. energy: -1.329 local terms energy: -94.956896 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.900 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -230.205500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.205500 (E_RNA) where: Base-Base interactions energy: -144.748 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.390 local terms energy: -85.067480 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -242.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.573547 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -66.039 Base-Backbone interact. energy: 0.414 local terms energy: -83.184069 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -259.409616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.409616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.409616 (E_RNA) where: Base-Base interactions energy: -181.479 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.705 local terms energy: -77.225570 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -115.460849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.460849 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.116 local terms energy: -64.731182 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -106.592269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.592269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.592269 (E_RNA) where: Base-Base interactions energy: -47.208 where: short stacking energy: -32.381 Base-Backbone interact. energy: -0.215 local terms energy: -59.169465 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: 3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -110.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.559631 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.114 local terms energy: -65.418858 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -4.853 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -328.808238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.808238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.808238 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.002 local terms energy: -110.633405 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -329.704772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.704772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704772 (E_RNA) where: Base-Base interactions energy: -215.981 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.216 local terms energy: -113.507538 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -290.859460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.859460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.859460 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.226 local terms energy: -88.064842 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -21.847 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -313.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.157635 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.577 local terms energy: -91.427835 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -262.625599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.625599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.625599 (E_RNA) where: Base-Base interactions energy: -170.690 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.042 local terms energy: -91.893500 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -20.376 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -213.011760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011760 (E_RNA) where: Base-Base interactions energy: -142.334 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.126 local terms energy: -70.551947 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -118.149375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.149375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.149375 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -49.995 Base-Backbone interact. energy: 3.515 local terms energy: -62.325636 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -251.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.611226 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.315 local terms energy: -74.951829 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -16.906 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -96.897557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.897557 (E_RNA) where: Base-Base interactions energy: -35.017 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.307 local terms energy: -61.574375 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -92.781695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.781695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.781695 (E_RNA) where: Base-Base interactions energy: -36.828 where: short stacking energy: -12.592 Base-Backbone interact. energy: -0.241 local terms energy: -55.712684 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -328.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.106016 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.000 local terms energy: -106.460301 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -321.285338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.285338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.285338 (E_RNA) where: Base-Base interactions energy: -217.056 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.403 local terms energy: -103.825746 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -30.382 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -306.337848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.337848 (E_RNA) where: Base-Base interactions energy: -209.003 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.273 local terms energy: -97.061919 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -299.300497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.300497 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.683 local terms energy: -98.946132 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -26.197 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -262.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.239228 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.910 local terms energy: -83.809993 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -18.618 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -219.519153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519153 (E_RNA) where: Base-Base interactions energy: -129.811 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.464 local terms energy: -89.243982 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -16.373 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -117.021885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.021885 (E_RNA) where: Base-Base interactions energy: -46.623 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.184 local terms energy: -70.214081 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -233.279641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.279641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.279641 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -62.206 Base-Backbone interact. energy: 0.276 local terms energy: -77.724292 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -101.655357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.655357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.655357 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -36.041 Base-Backbone interact. energy: -0.284 local terms energy: -56.459002 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -10.231 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -102.652016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.652016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.652016 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -26.837 Base-Backbone interact. energy: -0.058 local terms energy: -63.455753 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -318.431506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431506 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -101.460 Base-Backbone interact. energy: -1.424 local terms energy: -100.929991 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -318.916899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.916899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.916899 (E_RNA) where: Base-Base interactions energy: -211.838 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.009 local terms energy: -107.070270 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -314.574956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.574956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.574956 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.246 local terms energy: -106.368854 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -290.102082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.102082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.102082 (E_RNA) where: Base-Base interactions energy: -187.041 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.598 local terms energy: -102.463509 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -268.423307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.423307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.423307 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -69.153 Base-Backbone interact. energy: -1.362 local terms energy: -87.761974 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -220.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106371 (E_RNA) where: Base-Base interactions energy: -139.565 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.002 local terms energy: -80.539099 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -248.532492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.532492 (E_RNA) where: Base-Base interactions energy: -174.663 where: short stacking energy: -70.800 Base-Backbone interact. energy: -1.218 local terms energy: -72.651520 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -12.194 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -121.183602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.183602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.183602 (E_RNA) where: Base-Base interactions energy: -58.706 where: short stacking energy: -35.131 Base-Backbone interact. energy: -0.162 local terms energy: -62.315592 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -6.778 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -91.490732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.490732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.490732 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -29.951 Base-Backbone interact. energy: 0.194 local terms energy: -61.733753 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -96.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.400224 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.093 local terms energy: -59.552688 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -5.647 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.100 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -321.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.444263 (E_RNA) where: Base-Base interactions energy: -211.863 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.010 local terms energy: -109.570412 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -30.040 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -314.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.893515 (E_RNA) where: Base-Base interactions energy: -208.689 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.102 local terms energy: -106.102428 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.103 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -312.216086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.216086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.216086 (E_RNA) where: Base-Base interactions energy: -212.906 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.294 local terms energy: -99.015829 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -24.737 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -278.554252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554252 (E_RNA) where: Base-Base interactions energy: -182.170 where: short stacking energy: -79.292 Base-Backbone interact. energy: -0.153 local terms energy: -96.230668 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -279.635041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.635041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.635041 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.907 local terms energy: -92.883984 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -246.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.482951 (E_RNA) where: Base-Base interactions energy: -170.658 where: short stacking energy: -71.902 Base-Backbone interact. energy: -0.223 local terms energy: -75.602047 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -234.363479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.363479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.363479 (E_RNA) where: Base-Base interactions energy: -152.499 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.081 local terms energy: -81.782800 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -16.469 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -125.798678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.798678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.798678 (E_RNA) where: Base-Base interactions energy: -54.825 where: short stacking energy: -42.378 Base-Backbone interact. energy: -1.024 local terms energy: -69.950189 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -154.934697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.934697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.934697 (E_RNA) where: Base-Base interactions energy: -84.180 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.504 local terms energy: -70.250919 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -8.980 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -93.929277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.929277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929277 (E_RNA) where: Base-Base interactions energy: -35.385 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.015 local terms energy: -58.529359 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -327.407676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.407676 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.350 local terms energy: -111.669665 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -305.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.295284 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.164 local terms energy: -102.385932 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -321.109849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.109849 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.011 local terms energy: -99.811411 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -29.752 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -280.981543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.981543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.981543 (E_RNA) where: Base-Base interactions energy: -187.151 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.174 local terms energy: -93.656384 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -26.604 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -258.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.641823 (E_RNA) where: Base-Base interactions energy: -171.549 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.840 local terms energy: -86.253020 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -267.716337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.716337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.716337 (E_RNA) where: Base-Base interactions energy: -177.066 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.555 local terms energy: -90.094571 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -259.537668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.537668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.537668 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.096 local terms energy: -92.919469 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.891 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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -134.350353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.350353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.350353 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.119 local terms energy: -61.897078 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -106.229807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.229807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.229807 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.105 local terms energy: -59.463317 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -94.044893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.044893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.044893 (E_RNA) where: Base-Base interactions energy: -26.365 where: short stacking energy: -21.229 Base-Backbone interact. energy: -0.269 local terms energy: -67.411140 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: 3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -323.084715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.084715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.084715 (E_RNA) where: Base-Base interactions energy: -212.183 where: short stacking energy: -96.477 Base-Backbone interact. energy: -1.826 local terms energy: -109.075710 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -325.975347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.975347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.975347 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.292 local terms energy: -105.653949 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -314.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.816750 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -91.966 Base-Backbone interact. energy: -1.094 local terms energy: -101.588910 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -274.053436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.053436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.053436 (E_RNA) where: Base-Base interactions energy: -186.555 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.779 local terms energy: -86.719181 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -284.016431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.016431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.016431 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.016 local terms energy: -92.479429 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -250.629709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.629709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.629709 (E_RNA) where: Base-Base interactions energy: -171.466 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.225 local terms energy: -78.939063 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -267.817234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.817234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.817234 (E_RNA) where: Base-Base interactions energy: -182.001 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.686 local terms energy: -85.130086 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -103.499662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.499662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.499662 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -27.219 Base-Backbone interact. energy: 0.135 local terms energy: -71.692530 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -122.746711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.746711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.746711 (E_RNA) where: Base-Base interactions energy: -63.928 where: short stacking energy: -41.327 Base-Backbone interact. energy: 1.535 local terms energy: -60.354128 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -99.731628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.731628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.731628 (E_RNA) where: Base-Base interactions energy: -35.826 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.188 local terms energy: -63.717225 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -324.080172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.080172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.080172 (E_RNA) where: Base-Base interactions energy: -218.567 where: short stacking energy: -102.573 Base-Backbone interact. energy: -1.173 local terms energy: -104.340536 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.009 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -317.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.734368 (E_RNA) where: Base-Base interactions energy: -215.937 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.001 local terms energy: -101.796589 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -312.279634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.279634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.279634 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -93.233 Base-Backbone interact. energy: -0.803 local terms energy: -101.568776 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -10.161 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -279.829010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829010 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.275 local terms energy: -77.954456 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -267.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.084852 (E_RNA) where: Base-Base interactions energy: -177.204 where: short stacking energy: -80.433 Base-Backbone interact. energy: 0.267 local terms energy: -90.147919 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -272.553906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.553906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.553906 (E_RNA) where: Base-Base interactions energy: -192.212 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.243 local terms energy: -80.099440 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -7.778 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -269.907702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907702 (E_RNA) where: Base-Base interactions energy: -185.664 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.538 local terms energy: -83.705558 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -9.300 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -110.604102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.604102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.604102 (E_RNA) where: Base-Base interactions energy: -45.933 where: short stacking energy: -45.611 Base-Backbone interact. energy: 0.392 local terms energy: -65.062938 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.190055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.190055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.190055 (E_RNA) where: Base-Base interactions energy: -48.693 where: short stacking energy: -45.097 Base-Backbone interact. energy: -0.735 local terms energy: -57.761511 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.843 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -95.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.830453 (E_RNA) where: Base-Base interactions energy: -30.678 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.176 local terms energy: -64.976622 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -324.806740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.806740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.806740 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.099 local terms energy: -107.483761 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -314.024870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.024870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.024870 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.531 local terms energy: -100.883789 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.872 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -305.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.554095 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -94.006 Base-Backbone interact. energy: -1.471 local terms energy: -102.869426 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -268.667082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.667082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.667082 (E_RNA) where: Base-Base interactions energy: -173.072 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.326 local terms energy: -95.268503 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.460 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -277.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.814811 (E_RNA) where: Base-Base interactions energy: -194.884 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.853 local terms energy: -82.077935 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -277.231277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.231277 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -86.006 Base-Backbone interact. energy: 0.882 local terms energy: -80.697607 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -258.255732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.255732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.255732 (E_RNA) where: Base-Base interactions energy: -177.025 where: short stacking energy: -72.020 Base-Backbone interact. energy: 0.789 local terms energy: -82.019725 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -18.183 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -120.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.672884 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -49.417 Base-Backbone interact. energy: -0.269 local terms energy: -70.266714 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -96.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.602099 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.324 local terms energy: -67.018220 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.818 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -97.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.112448 (E_RNA) where: Base-Base interactions energy: -43.554 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.394 local terms energy: -53.164080 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -331.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.175149 (E_RNA) where: Base-Base interactions energy: -221.335 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.791 local terms energy: -109.049657 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -320.643250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.643250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.643250 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.003 local terms energy: -110.297952 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.073 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -292.557589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.557589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.557589 (E_RNA) where: Base-Base interactions energy: -192.869 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.003 local terms energy: -99.685933 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -257.868688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.868688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.868688 (E_RNA) where: Base-Base interactions energy: -172.676 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.281 local terms energy: -84.911698 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -278.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873794 (E_RNA) where: Base-Base interactions energy: -193.465 where: short stacking energy: -78.998 Base-Backbone interact. energy: 0.361 local terms energy: -85.770099 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -259.405710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.405710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.405710 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.589 local terms energy: -84.242873 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -256.483570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.483570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.483570 (E_RNA) where: Base-Base interactions energy: -172.795 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.809 local terms energy: -82.879788 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -113.659531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.659531 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.289 local terms energy: -69.897242 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -112.568575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568575 (E_RNA) where: Base-Base interactions energy: -44.390 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.389 local terms energy: -67.789170 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -1.676 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -102.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.038647 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.363 local terms energy: -65.463293 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: 0.303 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -330.206317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.206317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.206317 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.873 local terms energy: -106.176860 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -306.149960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.149960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.149960 (E_RNA) where: Base-Base interactions energy: -205.050 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.585 local terms energy: -100.514550 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -24.162 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -320.623402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.623402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.623402 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -101.919 Base-Backbone interact. energy: -1.937 local terms energy: -107.341926 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -29.069 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: 133 Temperature: 1.050000 Total energy: -286.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.745358 (E_RNA) where: Base-Base interactions energy: -190.492 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.606 local terms energy: -95.646688 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -24.039 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -282.013403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.013403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.013403 (E_RNA) where: Base-Base interactions energy: -193.613 where: short stacking energy: -76.386 Base-Backbone interact. energy: 0.103 local terms energy: -88.504167 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -22.727 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -261.718383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.718383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.718383 (E_RNA) where: Base-Base interactions energy: -178.692 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.380 local terms energy: -82.647007 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -242.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.885281 (E_RNA) where: Base-Base interactions energy: -169.825 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.812 local terms energy: -72.247672 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -115.757824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.757824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.757824 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.127 local terms energy: -72.791846 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -104.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.311793 (E_RNA) where: Base-Base interactions energy: -50.973 where: short stacking energy: -35.186 Base-Backbone interact. energy: -2.627 local terms energy: -50.712416 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -4.206 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -95.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.528409 (E_RNA) where: Base-Base interactions energy: -26.277 where: short stacking energy: -18.257 Base-Backbone interact. energy: -0.642 local terms energy: -68.608726 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -13.569 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -323.302757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.302757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.302757 (E_RNA) where: Base-Base interactions energy: -223.025 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.000 local terms energy: -100.276981 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -315.523639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523639 (E_RNA) where: Base-Base interactions energy: -204.715 where: short stacking energy: -94.591 Base-Backbone interact. energy: -1.055 local terms energy: -109.753886 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -285.554053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.554053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554053 (E_RNA) where: Base-Base interactions energy: -191.527 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.104 local terms energy: -93.922757 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -325.888509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888509 (E_RNA) where: Base-Base interactions energy: -215.781 where: short stacking energy: -95.827 Base-Backbone interact. energy: -1.085 local terms energy: -109.022269 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -268.305634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.305634 (E_RNA) where: Base-Base interactions energy: -184.897 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.441 local terms energy: -82.967223 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -278.486426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.486426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.486426 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.700 local terms energy: -82.677696 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -254.250196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.250196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.250196 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.180 local terms energy: -81.606547 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -116.307109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.307109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.307109 (E_RNA) where: Base-Base interactions energy: -53.063 where: short stacking energy: -39.371 Base-Backbone interact. energy: 0.944 local terms energy: -64.188557 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -103.983844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983844 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -29.337 Base-Backbone interact. energy: 1.244 local terms energy: -60.573465 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 4.647 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: 134 Temperature: 1.350000 Total energy: -110.563615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563615 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -32.858 Base-Backbone interact. energy: 0.426 local terms energy: -67.441061 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -327.995355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995355 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.027 local terms energy: -105.549921 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.377 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -315.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485753 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.067 local terms energy: -99.357340 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.370 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -300.145393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.145393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.145393 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.282 local terms energy: -97.550628 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -292.744878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.744878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.744878 (E_RNA) where: Base-Base interactions energy: -193.697 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.095 local terms energy: -98.952486 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -262.834358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.834358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.834358 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -73.971 Base-Backbone interact. energy: -0.953 local terms energy: -77.741196 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -17.659 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: 135 Temperature: 1.150000 Total energy: -260.026633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.026633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.026633 (E_RNA) where: Base-Base interactions energy: -174.149 where: short stacking energy: -74.718 Base-Backbone interact. energy: 0.187 local terms energy: -86.064017 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.138 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -278.711185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.711185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711185 (E_RNA) where: Base-Base interactions energy: -176.870 where: short stacking energy: -71.287 Base-Backbone interact. energy: -1.706 local terms energy: -100.134777 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -24.644 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -108.878709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.878709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.878709 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.185 local terms energy: -64.678646 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -112.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.800863 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -44.820 Base-Backbone interact. energy: -0.080 local terms energy: -67.900691 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -7.591 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -112.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.874112 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -33.313 Base-Backbone interact. energy: -0.272 local terms energy: -65.526451 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -8.715 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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -327.350846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.350846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350846 (E_RNA) where: Base-Base interactions energy: -224.544 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.733 local terms energy: -102.074202 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -27.693 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -320.063688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.063688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063688 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.030 local terms energy: -98.738762 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -297.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.800252 (E_RNA) where: Base-Base interactions energy: -199.711 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.019 local terms energy: -98.069712 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -304.478384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.478384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.478384 (E_RNA) where: Base-Base interactions energy: -203.343 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.223 local terms energy: -100.912362 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -294.325530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.325530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.325530 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -76.764 Base-Backbone interact. energy: 0.681 local terms energy: -95.651972 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -282.192449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.192449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.192449 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.222 local terms energy: -93.090349 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -240.319625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.319625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.319625 (E_RNA) where: Base-Base interactions energy: -159.942 where: short stacking energy: -60.002 Base-Backbone interact. energy: -1.555 local terms energy: -78.822298 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -117.381439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381439 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -39.457 Base-Backbone interact. energy: 0.791 local terms energy: -71.410239 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -11.707 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -104.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.815358 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -32.360 Base-Backbone interact. energy: -0.096 local terms energy: -55.702142 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -7.576 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -102.825440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.825440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.825440 (E_RNA) where: Base-Base interactions energy: -35.813 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.188 local terms energy: -66.825169 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -4.662 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -331.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.925719 (E_RNA) where: Base-Base interactions energy: -222.654 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.538 local terms energy: -108.732871 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -17.742 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -313.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282936 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -92.302 Base-Backbone interact. energy: -2.236 local terms energy: -101.057146 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -296.077172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.077172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.077172 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.218 local terms energy: -99.538267 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -27.370 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -301.047068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.047068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.047068 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.009 local terms energy: -98.077348 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -264.277400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.277400 (E_RNA) where: Base-Base interactions energy: -188.219 where: short stacking energy: -70.003 Base-Backbone interact. energy: 0.305 local terms energy: -76.363429 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -245.884610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.884610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.884610 (E_RNA) where: Base-Base interactions energy: -163.798 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.528 local terms energy: -81.559127 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -238.361945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.361945 (E_RNA) where: Base-Base interactions energy: -151.189 where: short stacking energy: -69.626 Base-Backbone interact. energy: 0.963 local terms energy: -88.136242 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -115.396202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.396202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.396202 (E_RNA) where: Base-Base interactions energy: -65.012 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.166 local terms energy: -50.218251 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -4.934 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -93.366014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.366014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.366014 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -27.168 Base-Backbone interact. energy: -1.710 local terms energy: -55.728640 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -96.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.323257 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.308 local terms energy: -54.416399 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -0.158 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -333.763072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.763072 (E_RNA) where: Base-Base interactions energy: -224.186 where: short stacking energy: -100.522 Base-Backbone interact. energy: -1.219 local terms energy: -108.358364 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -324.471098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471098 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -104.485 Base-Backbone interact. energy: -1.107 local terms energy: -102.994834 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -324.290994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.290994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.290994 (E_RNA) where: Base-Base interactions energy: -221.179 where: short stacking energy: -98.393 Base-Backbone interact. energy: -0.578 local terms energy: -102.533891 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -289.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282758 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.356 local terms energy: -93.449812 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -27.960 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -236.882636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.882636 (E_RNA) where: Base-Base interactions energy: -148.228 where: short stacking energy: -70.718 Base-Backbone interact. energy: -0.089 local terms energy: -88.565404 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -257.718006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718006 (E_RNA) where: Base-Base interactions energy: -181.919 where: short stacking energy: -71.880 Base-Backbone interact. energy: -1.369 local terms energy: -74.429745 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -282.244314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.244314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.244314 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.193 local terms energy: -88.834019 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -102.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.429182 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.079 local terms energy: -64.601452 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -12.213 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -105.404501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.404501 (E_RNA) where: Base-Base interactions energy: -45.001 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.093 local terms energy: -60.310086 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -9.838 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -99.044137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.044137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.044137 (E_RNA) where: Base-Base interactions energy: -49.473 where: short stacking energy: -32.055 Base-Backbone interact. energy: -1.285 local terms energy: -48.286731 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -327.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.205744 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.825 local terms energy: -101.533287 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -28.524 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -314.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222275 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.181 local terms energy: -107.578021 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -29.182 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -323.563123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563123 (E_RNA) where: Base-Base interactions energy: -221.456 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.156 local terms energy: -101.950790 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -292.072202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.072202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.072202 (E_RNA) where: Base-Base interactions energy: -198.049 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.138 local terms energy: -93.884356 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -24.800 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -279.183695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.183695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.183695 (E_RNA) where: Base-Base interactions energy: -185.627 where: short stacking energy: -78.944 Base-Backbone interact. energy: -1.437 local terms energy: -92.119162 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -25.075 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -261.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.342062 (E_RNA) where: Base-Base interactions energy: -174.783 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.007 local terms energy: -86.551893 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -9.077 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -262.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.928464 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -72.708 Base-Backbone interact. energy: 0.461 local terms energy: -89.372984 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -19.533 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -122.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.865437 (E_RNA) where: Base-Base interactions energy: -52.839 where: short stacking energy: -37.054 Base-Backbone interact. energy: 1.528 local terms energy: -71.554040 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -116.099611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099611 (E_RNA) where: Base-Base interactions energy: -48.177 where: short stacking energy: -46.865 Base-Backbone interact. energy: 0.035 local terms energy: -67.957850 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -9.200 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -86.053365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053365 (E_RNA) where: Base-Base interactions energy: -22.371 where: short stacking energy: -20.925 Base-Backbone interact. energy: -0.190 local terms energy: -63.492196 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -321.363185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.363185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.363185 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -94.770 Base-Backbone interact. energy: -1.672 local terms energy: -106.558470 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.835 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -322.752842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.752842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.752842 (E_RNA) where: Base-Base interactions energy: -213.866 where: short stacking energy: -99.700 Base-Backbone interact. energy: -1.667 local terms energy: -107.220389 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -305.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177147 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.133 local terms energy: -92.102608 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -27.891 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -293.841710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.841710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.841710 (E_RNA) where: Base-Base interactions energy: -195.420 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.001 local terms energy: -98.420887 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -282.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.522122 (E_RNA) where: Base-Base interactions energy: -190.969 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.017 local terms energy: -91.536759 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -255.869629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.869629 (E_RNA) where: Base-Base interactions energy: -180.106 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.147 local terms energy: -75.616197 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -257.339545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.339545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.339545 (E_RNA) where: Base-Base interactions energy: -179.309 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.411 local terms energy: -77.619787 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -110.285387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.285387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.285387 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -40.259 Base-Backbone interact. energy: -0.099 local terms energy: -69.499611 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -112.637667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.637667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.637667 (E_RNA) where: Base-Base interactions energy: -46.456 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.105 local terms energy: -66.076330 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -92.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.712619 (E_RNA) where: Base-Base interactions energy: -36.545 where: short stacking energy: -16.779 Base-Backbone interact. energy: 0.269 local terms energy: -56.436099 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -324.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035414 (E_RNA) where: Base-Base interactions energy: -218.680 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.707 local terms energy: -104.648128 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -293.668020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.668020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.668020 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.281 local terms energy: -101.673228 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.167 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -316.359570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.359570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.359570 (E_RNA) where: Base-Base interactions energy: -209.490 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.097 local terms energy: -106.772859 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -288.194007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.194007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.194007 (E_RNA) where: Base-Base interactions energy: -192.740 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.004 local terms energy: -95.450206 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -276.154873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.154873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.154873 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -76.424 Base-Backbone interact. energy: 0.019 local terms energy: -95.909140 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -269.076194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076194 (E_RNA) where: Base-Base interactions energy: -187.314 where: short stacking energy: -76.611 Base-Backbone interact. energy: -1.105 local terms energy: -80.657636 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -243.849439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.849439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849439 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.860 local terms energy: -73.223561 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -16.222 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -117.324621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.324621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.324621 (E_RNA) where: Base-Base interactions energy: -58.761 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.427 local terms energy: -58.136834 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -117.507361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.507361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.507361 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.008 local terms energy: -72.770646 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -11.617 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -116.802845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.802845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.802845 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.626 local terms energy: -61.264908 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -8.757 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -325.410051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.410051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.410051 (E_RNA) where: Base-Base interactions energy: -222.867 where: short stacking energy: -100.894 Base-Backbone interact. energy: -1.772 local terms energy: -100.770484 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -323.579566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.579566 (E_RNA) where: Base-Base interactions energy: -215.989 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.001 local terms energy: -107.589584 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.885 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -317.094622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.094622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094622 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.157 local terms energy: -99.682477 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -284.163644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.163644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163644 (E_RNA) where: Base-Base interactions energy: -194.396 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.589 local terms energy: -89.178302 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -253.653795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.653795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.653795 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -73.351 Base-Backbone interact. energy: 1.291 local terms energy: -77.645860 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -273.110188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.110188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.110188 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -73.321 Base-Backbone interact. energy: -0.810 local terms energy: -85.970949 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -255.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162410 (E_RNA) where: Base-Base interactions energy: -165.557 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.285 local terms energy: -89.320890 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.704 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -134.440176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.440176 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.079 local terms energy: -60.094425 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -104.350361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.350361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350361 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -35.298 Base-Backbone interact. energy: -0.954 local terms energy: -67.256762 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -7.955 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -95.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237429 (E_RNA) where: Base-Base interactions energy: -31.833 where: short stacking energy: -31.833 Base-Backbone interact. energy: -0.278 local terms energy: -63.125952 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -338.026978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026978 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.721 local terms energy: -107.224460 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -321.673613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673613 (E_RNA) where: Base-Base interactions energy: -215.839 where: short stacking energy: -93.746 Base-Backbone interact. energy: -1.295 local terms energy: -104.539663 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -314.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.783000 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -97.435 Base-Backbone interact. energy: -1.295 local terms energy: -102.505783 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -284.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.498962 (E_RNA) where: Base-Base interactions energy: -186.265 where: short stacking energy: -80.511 Base-Backbone interact. energy: -0.099 local terms energy: -98.135318 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -251.834037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.834037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.834037 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -68.275 Base-Backbone interact. energy: 0.944 local terms energy: -79.711937 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -15.952 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -267.790951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.790951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.790951 (E_RNA) where: Base-Base interactions energy: -173.375 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.282 local terms energy: -94.133600 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -26.659 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -259.109532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.109532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.109532 (E_RNA) where: Base-Base interactions energy: -188.556 where: short stacking energy: -70.367 Base-Backbone interact. energy: -1.448 local terms energy: -69.104693 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.181 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -106.768082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768082 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.125 local terms energy: -66.621934 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -110.580295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.580295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.580295 (E_RNA) where: Base-Base interactions energy: -46.267 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.089 local terms energy: -64.224433 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -88.769707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.769707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.769707 (E_RNA) where: Base-Base interactions energy: -23.317 where: short stacking energy: -23.266 Base-Backbone interact. energy: -0.313 local terms energy: -65.140073 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -327.108244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.108244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.108244 (E_RNA) where: Base-Base interactions energy: -219.646 where: short stacking energy: -103.739 Base-Backbone interact. energy: -1.416 local terms energy: -106.046497 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -314.381039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381039 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.607 local terms energy: -97.403333 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -286.705995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705995 (E_RNA) where: Base-Base interactions energy: -197.825 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.046 local terms energy: -88.834938 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -312.865824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865824 (E_RNA) where: Base-Base interactions energy: -216.755 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.675 local terms energy: -95.436436 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -25.190 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: 144 Temperature: 1.100000 Total energy: -274.955848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955848 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.012 local terms energy: -99.284355 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -246.845918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.845918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845918 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -71.415 Base-Backbone interact. energy: -0.226 local terms energy: -81.088030 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -14.519 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -250.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.831302 (E_RNA) where: Base-Base interactions energy: -164.419 where: short stacking energy: -60.964 Base-Backbone interact. energy: -1.145 local terms energy: -85.266565 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -108.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774689 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.059 local terms energy: -62.264854 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -10.060 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -99.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.044267 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -32.630 Base-Backbone interact. energy: -1.120 local terms energy: -55.209102 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -111.658531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.658531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.658531 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.248 local terms energy: -59.013394 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -322.271429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.271429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271429 (E_RNA) where: Base-Base interactions energy: -215.431 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.009 local terms energy: -106.830890 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -30.435 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -323.117848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.117848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.117848 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.521 local terms energy: -100.591988 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -29.183 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: 145 Temperature: 1.000000 Total energy: -298.207163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.207163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.207163 (E_RNA) where: Base-Base interactions energy: -196.638 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.172 local terms energy: -101.396932 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -276.642346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642346 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.007 local terms energy: -81.040429 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -299.301948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.301948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.301948 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -97.261 Base-Backbone interact. energy: -1.452 local terms energy: -96.832278 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -247.276962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.276962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.276962 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -72.294 Base-Backbone interact. energy: 2.083 local terms energy: -73.827318 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -277.379124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.379124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379124 (E_RNA) where: Base-Base interactions energy: -186.563 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.041 local terms energy: -90.775505 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -30.436 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: 145 Temperature: 1.250000 Total energy: -103.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.568372 (E_RNA) where: Base-Base interactions energy: -37.843 where: short stacking energy: -17.484 Base-Backbone interact. energy: -0.285 local terms energy: -65.440485 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -104.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434842 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.114 local terms energy: -61.697080 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -99.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.226202 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.983 local terms energy: -60.098139 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -332.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.035675 (E_RNA) where: Base-Base interactions energy: -220.030 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.288 local terms energy: -111.717548 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -28.659 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -314.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.299026 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.040 local terms energy: -102.207244 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -280.554394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.554394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554394 (E_RNA) where: Base-Base interactions energy: -179.783 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.404 local terms energy: -100.366972 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.962 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -283.625278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.625278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.625278 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -76.421 Base-Backbone interact. energy: 0.176 local terms energy: -95.067694 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -304.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579133 (E_RNA) where: Base-Base interactions energy: -214.659 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.362 local terms energy: -89.558009 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -239.807763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.807763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807763 (E_RNA) where: Base-Base interactions energy: -171.833 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.220 local terms energy: -67.754678 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -262.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.544970 (E_RNA) where: Base-Base interactions energy: -182.575 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.014 local terms energy: -79.956197 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -20.993 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -142.417483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.417483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.417483 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.323 local terms energy: -73.224476 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -101.693539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693539 (E_RNA) where: Base-Base interactions energy: -30.977 where: short stacking energy: -29.725 Base-Backbone interact. energy: -0.156 local terms energy: -70.560969 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -98.526991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.526991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.526991 (E_RNA) where: Base-Base interactions energy: -33.614 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.649 local terms energy: -64.264830 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -329.328374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328374 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.332 local terms energy: -107.516311 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -31.163 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -313.959143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959143 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -93.508 Base-Backbone interact. energy: -1.305 local terms energy: -101.546020 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.667 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -306.248268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.248268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.248268 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.140 local terms energy: -97.563173 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.286 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -284.707570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.707570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.707570 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -80.829 Base-Backbone interact. energy: 0.463 local terms energy: -95.840228 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -297.526655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.526655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.526655 (E_RNA) where: Base-Base interactions energy: -208.272 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.616 local terms energy: -88.638577 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -278.011439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011439 (E_RNA) where: Base-Base interactions energy: -188.360 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.071 local terms energy: -89.580270 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -239.547313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547313 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.180 local terms energy: -66.557867 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -103.633437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.633437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.633437 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -26.673 Base-Backbone interact. energy: 0.239 local terms energy: -61.196379 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: 0.345 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -136.516233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.516233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.516233 (E_RNA) where: Base-Base interactions energy: -65.386 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.334 local terms energy: -70.795733 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -9.246 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -102.990823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.990823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.990823 (E_RNA) where: Base-Base interactions energy: -46.787 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.049 local terms energy: -56.154487 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -325.389456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.389456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.389456 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.841 local terms energy: -109.060113 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.041 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -317.323690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.323690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.323690 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -94.845 Base-Backbone interact. energy: -1.949 local terms energy: -106.581861 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -294.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.760972 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.023 local terms energy: -93.331880 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -271.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.130547 (E_RNA) where: Base-Base interactions energy: -189.072 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.004 local terms energy: -82.054737 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -303.577657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.577657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577657 (E_RNA) where: Base-Base interactions energy: -205.506 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.031 local terms energy: -98.041190 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -272.552416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.552416 (E_RNA) where: Base-Base interactions energy: -191.405 where: short stacking energy: -77.555 Base-Backbone interact. energy: 0.588 local terms energy: -81.735741 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -22.493 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -240.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348684 (E_RNA) where: Base-Base interactions energy: -166.129 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.868 local terms energy: -73.351350 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -9.844 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -119.780977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.780977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.780977 (E_RNA) where: Base-Base interactions energy: -60.042 where: short stacking energy: -44.462 Base-Backbone interact. energy: 2.718 local terms energy: -62.456530 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -112.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.427158 (E_RNA) where: Base-Base interactions energy: -54.722 where: short stacking energy: -34.619 Base-Backbone interact. energy: 0.011 local terms energy: -57.716785 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -1.104 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -96.812421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.812421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.812421 (E_RNA) where: Base-Base interactions energy: -38.413 where: short stacking energy: -33.919 Base-Backbone interact. energy: 0.901 local terms energy: -59.300831 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -321.506189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.506189 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.006 local terms energy: -108.771960 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -314.982296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.982296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.982296 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.004 local terms energy: -101.994602 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -301.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087989 (E_RNA) where: Base-Base interactions energy: -205.125 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.477 local terms energy: -95.485835 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -9.230 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -305.409380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409380 (E_RNA) where: Base-Base interactions energy: -204.821 where: short stacking energy: -85.747 Base-Backbone interact. energy: -0.051 local terms energy: -100.537320 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -290.452712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.452712 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.065 local terms energy: -94.939875 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -272.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.151357 (E_RNA) where: Base-Base interactions energy: -187.733 where: short stacking energy: -74.838 Base-Backbone interact. energy: -0.124 local terms energy: -84.294169 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -249.974959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.974959 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.337 local terms energy: -74.993308 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -101.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.170089 (E_RNA) where: Base-Base interactions energy: -39.832 where: short stacking energy: -32.751 Base-Backbone interact. energy: 0.172 local terms energy: -61.510038 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -111.740490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.740490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.740490 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -34.457 Base-Backbone interact. energy: -1.289 local terms energy: -64.378442 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.577 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -91.854067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.854067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.854067 (E_RNA) where: Base-Base interactions energy: -41.714 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.110 local terms energy: -50.030043 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -322.945862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.945862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.945862 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.249 local terms energy: -104.204009 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -315.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.100266 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.001 local terms energy: -106.111382 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -316.426523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.426523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426523 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.321 local terms energy: -103.201651 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -28.308 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -277.294873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.294873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.294873 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.051 local terms energy: -85.321777 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.421 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -275.128669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.128669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.128669 (E_RNA) where: Base-Base interactions energy: -183.120 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.265 local terms energy: -91.743594 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -278.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.783365 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -73.203 Base-Backbone interact. energy: -1.530 local terms energy: -88.320428 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -255.912833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.912833 (E_RNA) where: Base-Base interactions energy: -174.417 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.050 local terms energy: -81.446494 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -15.531 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -107.401520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401520 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.315 local terms energy: -62.397807 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -94.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.480528 (E_RNA) where: Base-Base interactions energy: -33.282 where: short stacking energy: -27.044 Base-Backbone interact. energy: 0.092 local terms energy: -61.290704 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: 3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -92.985298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.985298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.985298 (E_RNA) where: Base-Base interactions energy: -31.417 where: short stacking energy: -31.417 Base-Backbone interact. energy: -0.215 local terms energy: -61.353243 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -6.728 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -329.991564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991564 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.068 local terms energy: -106.200930 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -322.240573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240573 (E_RNA) where: Base-Base interactions energy: -218.296 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.004 local terms energy: -103.939710 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -321.063144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063144 (E_RNA) where: Base-Base interactions energy: -216.890 where: short stacking energy: -100.761 Base-Backbone interact. energy: 0.003 local terms energy: -104.175453 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -30.069 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: 151 Temperature: 1.050000 Total energy: -266.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.681411 (E_RNA) where: Base-Base interactions energy: -168.370 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.008 local terms energy: -98.303520 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -273.261440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261440 (E_RNA) where: Base-Base interactions energy: -180.849 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.032 local terms energy: -92.380463 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -270.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073845 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.309 local terms energy: -87.343359 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -244.355345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.355345 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -65.025 Base-Backbone interact. energy: 0.945 local terms energy: -78.906193 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.417 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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -110.767200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.767200 (E_RNA) where: Base-Base interactions energy: -59.429 where: short stacking energy: -35.768 Base-Backbone interact. energy: 0.556 local terms energy: -51.894057 where: bonds (distance) C4'-P energy: -6.606 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.006 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -122.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.152935 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -46.831 Base-Backbone interact. energy: 1.155 local terms energy: -76.476746 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -93.111749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.111749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.111749 (E_RNA) where: Base-Base interactions energy: -38.889 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.003 local terms energy: -54.219117 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -4.366 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: 152 Temperature: 0.900000 Total energy: -325.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.387839 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.410 local terms energy: -107.792278 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -323.326869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326869 (E_RNA) where: Base-Base interactions energy: -206.214 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.006 local terms energy: -117.106645 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -319.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367496 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.480 local terms energy: -105.820207 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -29.925 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -284.340011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.340011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.340011 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -87.844 Base-Backbone interact. energy: -1.310 local terms energy: -97.752996 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.294 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -268.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.272017 (E_RNA) where: Base-Base interactions energy: -180.450 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.393 local terms energy: -87.429440 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -19.568 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: 152 Temperature: 1.150000 Total energy: -263.089823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.089823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.089823 (E_RNA) where: Base-Base interactions energy: -176.547 where: short stacking energy: -81.331 Base-Backbone interact. energy: 0.699 local terms energy: -87.241737 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -251.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.619777 (E_RNA) where: Base-Base interactions energy: -175.905 where: short stacking energy: -68.058 Base-Backbone interact. energy: -0.700 local terms energy: -75.014306 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -136.225504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225504 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -33.278 Base-Backbone interact. energy: -1.339 local terms energy: -61.210875 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -12.928 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -116.283427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.283427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.283427 (E_RNA) where: Base-Base interactions energy: -44.867 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.234 local terms energy: -71.181932 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.549 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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -106.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.100029 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -28.762 Base-Backbone interact. energy: 0.011 local terms energy: -64.757977 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -328.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748721 (E_RNA) where: Base-Base interactions energy: -215.260 where: short stacking energy: -101.600 Base-Backbone interact. energy: -2.219 local terms energy: -111.269946 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -30.347 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -323.189299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.189299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.189299 (E_RNA) where: Base-Base interactions energy: -225.770 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.017 local terms energy: -97.402402 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -316.255986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.255986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.255986 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -95.598 Base-Backbone interact. energy: -0.042 local terms energy: -104.904194 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -28.477 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -294.702918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.702918 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.161 local terms energy: -96.198062 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.532 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -276.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127997 (E_RNA) where: Base-Base interactions energy: -175.181 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.068 local terms energy: -100.879472 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -254.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796249 (E_RNA) where: Base-Base interactions energy: -172.191 where: short stacking energy: -69.656 Base-Backbone interact. energy: 1.036 local terms energy: -83.641163 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -266.104554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.104554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.104554 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.022 local terms energy: -74.907418 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -109.689205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689205 (E_RNA) where: Base-Base interactions energy: -59.032 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.422 local terms energy: -50.234806 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -3.478 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -115.758931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.758931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.758931 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.221 local terms energy: -68.354271 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -5.388 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -131.624609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.624609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.624609 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.402 local terms energy: -57.944363 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -324.944601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.944601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.944601 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -94.386 Base-Backbone interact. energy: 0.595 local terms energy: -105.258395 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.104 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -323.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.892253 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.375 local terms energy: -104.178556 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -318.596934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.596934 (E_RNA) where: Base-Base interactions energy: -214.048 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.072 local terms energy: -104.476622 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.230 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -301.081930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.081930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081930 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -82.329 Base-Backbone interact. energy: 0.114 local terms energy: -99.474847 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -259.857024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.857024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.857024 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.875 local terms energy: -86.341875 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -8.792 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -269.467220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.467220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.467220 (E_RNA) where: Base-Base interactions energy: -172.209 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.691 local terms energy: -96.567929 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -250.110711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.110711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.110711 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.116 local terms energy: -85.665471 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -106.084256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.084256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.084256 (E_RNA) where: Base-Base interactions energy: -46.821 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.153 local terms energy: -59.109563 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -199.546868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546868 (E_RNA) where: Base-Base interactions energy: -115.029 where: short stacking energy: -60.800 Base-Backbone interact. energy: -0.417 local terms energy: -84.100745 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -15.342 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -109.277967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.277967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.277967 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.970 local terms energy: -55.343674 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -322.778414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.778414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.778414 (E_RNA) where: Base-Base interactions energy: -216.183 where: short stacking energy: -95.121 Base-Backbone interact. energy: -1.271 local terms energy: -105.323946 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.575 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -325.035954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.035954 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -101.195 Base-Backbone interact. energy: 1.238 local terms energy: -103.813374 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -29.879 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -309.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.199210 (E_RNA) where: Base-Base interactions energy: -211.376 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.009 local terms energy: -97.814058 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -28.036 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -300.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.165379 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.592 local terms energy: -103.084455 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -268.554232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.554232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.554232 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.750 local terms energy: -79.211908 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -10.396 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -257.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.601847 (E_RNA) where: Base-Base interactions energy: -170.727 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.108 local terms energy: -86.767353 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -257.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.363763 (E_RNA) where: Base-Base interactions energy: -167.300 where: short stacking energy: -81.526 Base-Backbone interact. energy: 1.033 local terms energy: -91.096518 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -24.517 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -196.402401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402401 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.267 local terms energy: -72.373256 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -98.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.536658 (E_RNA) where: Base-Base interactions energy: -34.458 where: short stacking energy: -33.894 Base-Backbone interact. energy: -0.819 local terms energy: -63.259646 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -97.352298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.352298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352298 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -27.844 Base-Backbone interact. energy: -0.207 local terms energy: -65.486451 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -333.509617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.509617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.509617 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.001 local terms energy: -108.051295 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -31.142 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -322.270641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.270641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.270641 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -104.698 Base-Backbone interact. energy: 0.346 local terms energy: -103.526104 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.677 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -308.844977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.844977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.844977 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -89.331 Base-Backbone interact. energy: -1.291 local terms energy: -100.874512 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -13.328 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -295.042230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.042230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.042230 (E_RNA) where: Base-Base interactions energy: -191.149 where: short stacking energy: -85.051 Base-Backbone interact. energy: -2.077 local terms energy: -101.816001 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -16.281 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -263.721249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.721249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.721249 (E_RNA) where: Base-Base interactions energy: -191.841 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.693 local terms energy: -71.186396 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -13.585 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -254.905464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.905464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.905464 (E_RNA) where: Base-Base interactions energy: -167.408 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.660 local terms energy: -86.837383 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -197.815499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.815499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.815499 (E_RNA) where: Base-Base interactions energy: -131.065 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.158 local terms energy: -66.591812 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -8.764 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -262.480329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.480329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.480329 (E_RNA) where: Base-Base interactions energy: -177.335 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.734 local terms energy: -84.410776 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -96.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.872865 (E_RNA) where: Base-Base interactions energy: -42.920 where: short stacking energy: -36.594 Base-Backbone interact. energy: 0.905 local terms energy: -54.858417 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -98.420720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.420720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.420720 (E_RNA) where: Base-Base interactions energy: -30.595 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.036 local terms energy: -67.790204 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -326.527911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.527911 (E_RNA) where: Base-Base interactions energy: -218.284 where: short stacking energy: -101.853 Base-Backbone interact. energy: -1.407 local terms energy: -106.837417 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.409 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: 157 Temperature: 0.950000 Total energy: -318.077705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.077705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077705 (E_RNA) where: Base-Base interactions energy: -211.632 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.154 local terms energy: -106.292085 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -313.768736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.768736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768736 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -98.548 Base-Backbone interact. energy: -1.154 local terms energy: -100.044651 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.779 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -260.585203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.585203 (E_RNA) where: Base-Base interactions energy: -181.336 where: short stacking energy: -72.481 Base-Backbone interact. energy: -1.354 local terms energy: -77.894879 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -278.485685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.485685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.485685 (E_RNA) where: Base-Base interactions energy: -185.369 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.613 local terms energy: -92.503334 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -25.088 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -262.087440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.087440 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -83.254 Base-Backbone interact. energy: 1.363 local terms energy: -77.741948 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -198.562857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.562857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.562857 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -59.732 Base-Backbone interact. energy: -1.077 local terms energy: -73.376225 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -241.030080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.030080 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.451 local terms energy: -83.596728 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -23.949 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -92.352718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.352718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352718 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.445 local terms energy: -48.855609 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -94.874638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.874638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.874638 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -29.685 Base-Backbone interact. energy: 0.109 local terms energy: -59.846536 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -0.579 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -326.209797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.209797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.209797 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.114 local terms energy: -106.833026 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -30.997 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -321.673163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673163 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.418 local terms energy: -99.296526 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -29.690 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -286.588856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.588856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.588856 (E_RNA) where: Base-Base interactions energy: -195.418 where: short stacking energy: -65.641 Base-Backbone interact. energy: -1.525 local terms energy: -89.646144 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -307.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.514804 (E_RNA) where: Base-Base interactions energy: -204.467 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.404 local terms energy: -102.644232 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -11.606 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -265.308772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.308772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308772 (E_RNA) where: Base-Base interactions energy: -182.994 where: short stacking energy: -63.193 Base-Backbone interact. energy: 1.457 local terms energy: -83.771034 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -274.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.887883 (E_RNA) where: Base-Base interactions energy: -182.545 where: short stacking energy: -73.676 Base-Backbone interact. energy: 1.407 local terms energy: -93.749460 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.850 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -252.731649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.731649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.731649 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -76.071 Base-Backbone interact. energy: 0.117 local terms energy: -90.011716 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.915 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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -199.754268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.754268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.754268 (E_RNA) where: Base-Base interactions energy: -133.825 where: short stacking energy: -57.604 Base-Backbone interact. energy: -0.440 local terms energy: -65.489325 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -102.927183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.927183 (E_RNA) where: Base-Base interactions energy: -34.010 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.361 local terms energy: -68.556000 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.822 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -92.102557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.102557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.102557 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.095 local terms energy: -52.557783 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: -2.953 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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -329.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.884331 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -100.473 Base-Backbone interact. energy: -1.524 local terms energy: -108.816154 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -322.322684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322684 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.113 local terms energy: -110.615328 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.576 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -274.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.889479 (E_RNA) where: Base-Base interactions energy: -197.967 where: short stacking energy: -70.605 Base-Backbone interact. energy: -0.131 local terms energy: -76.790743 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -305.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.645682 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.054 local terms energy: -93.276548 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -261.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.667371 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -76.951 Base-Backbone interact. energy: 1.319 local terms energy: -75.650463 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -267.034981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.034981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.034981 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.264 local terms energy: -90.596011 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -256.314074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.314074 (E_RNA) where: Base-Base interactions energy: -170.212 where: short stacking energy: -80.180 Base-Backbone interact. energy: -1.040 local terms energy: -85.062394 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -22.716 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -210.142463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142463 (E_RNA) where: Base-Base interactions energy: -132.146 where: short stacking energy: -57.195 Base-Backbone interact. energy: 0.020 local terms energy: -78.016677 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -10.299 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -106.717669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.717669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.717669 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.095 local terms energy: -53.071765 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -5.652 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -94.997451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.997451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.997451 (E_RNA) where: Base-Base interactions energy: -27.241 where: short stacking energy: -26.857 Base-Backbone interact. energy: -0.279 local terms energy: -67.477385 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -329.539425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.539425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.539425 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.246 local terms energy: -105.627697 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -317.836116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.836116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.836116 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.495 local terms energy: -100.980999 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -314.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871401 (E_RNA) where: Base-Base interactions energy: -217.619 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.026 local terms energy: -97.226221 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -27.080 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -266.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.257206 (E_RNA) where: Base-Base interactions energy: -181.386 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.083 local terms energy: -84.787811 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -21.960 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -275.293983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293983 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.908 local terms energy: -74.757604 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -272.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.728982 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -75.115 Base-Backbone interact. energy: 2.945 local terms energy: -89.117116 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -279.959219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.959219 (E_RNA) where: Base-Base interactions energy: -190.777 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.005 local terms energy: -89.177322 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -199.681662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.681662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.681662 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.356 local terms energy: -69.229810 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -98.960025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.960025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.960025 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -28.432 Base-Backbone interact. energy: -0.369 local terms energy: -56.592405 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -111.053553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.053553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.053553 (E_RNA) where: Base-Base interactions energy: -45.875 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.100 local terms energy: -65.077877 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -312.619743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.619743 (E_RNA) where: Base-Base interactions energy: -209.076 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.347 local terms energy: -103.196987 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -29.522 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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -315.314877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.314877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.314877 (E_RNA) where: Base-Base interactions energy: -213.052 where: short stacking energy: -95.284 Base-Backbone interact. energy: -0.903 local terms energy: -101.359592 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.195 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -312.222195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.222195 (E_RNA) where: Base-Base interactions energy: -211.376 where: short stacking energy: -95.386 Base-Backbone interact. energy: -0.514 local terms energy: -100.332099 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -271.694742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694742 (E_RNA) where: Base-Base interactions energy: -181.803 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.613 local terms energy: -89.279183 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -257.357247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.357247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.357247 (E_RNA) where: Base-Base interactions energy: -176.839 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.396 local terms energy: -80.121681 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -16.088 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -266.283747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.283747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.283747 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.053 local terms energy: -93.619379 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.990 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -267.510192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.510192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.510192 (E_RNA) where: Base-Base interactions energy: -174.219 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.851 local terms energy: -92.440708 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -201.299694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299694 (E_RNA) where: Base-Base interactions energy: -128.140 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.638 local terms energy: -72.521461 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -10.909 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -99.414550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.414550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.414550 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.098 local terms energy: -55.808334 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -5.872 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -94.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.102422 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.654 local terms energy: -55.889915 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -325.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089370 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.811 local terms energy: -104.694013 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -30.101 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -311.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.820074 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -92.436 Base-Backbone interact. energy: -1.537 local terms energy: -102.374222 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -312.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.290392 (E_RNA) where: Base-Base interactions energy: -215.163 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.015 local terms energy: -97.112262 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -280.504843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.504843 (E_RNA) where: Base-Base interactions energy: -189.933 where: short stacking energy: -87.989 Base-Backbone interact. energy: 0.271 local terms energy: -90.842725 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -27.213 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -280.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.660712 (E_RNA) where: Base-Base interactions energy: -186.263 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.300 local terms energy: -94.097721 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -253.998168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.998168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.998168 (E_RNA) where: Base-Base interactions energy: -173.194 where: short stacking energy: -76.339 Base-Backbone interact. energy: 0.230 local terms energy: -81.034162 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -14.626 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -260.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.855246 (E_RNA) where: Base-Base interactions energy: -169.808 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.003 local terms energy: -91.044540 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -187.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060872 (E_RNA) where: Base-Base interactions energy: -117.667 where: short stacking energy: -50.779 Base-Backbone interact. energy: 0.081 local terms energy: -69.474678 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -1.899 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -125.013668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013668 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.116 local terms energy: -70.086947 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -13.094 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -95.391329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.391329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391329 (E_RNA) where: Base-Base interactions energy: -35.671 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.248 local terms energy: -59.471643 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -329.219031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.219031 (E_RNA) where: Base-Base interactions energy: -214.143 where: short stacking energy: -102.382 Base-Backbone interact. energy: 0.439 local terms energy: -115.514262 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -33.159 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -312.689427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.689427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.689427 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.412 local terms energy: -105.808599 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -306.080549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.080549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.080549 (E_RNA) where: Base-Base interactions energy: -204.613 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.167 local terms energy: -101.301211 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -285.828480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.828480 (E_RNA) where: Base-Base interactions energy: -197.346 where: short stacking energy: -81.761 Base-Backbone interact. energy: 0.089 local terms energy: -88.570930 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -275.365151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.365151 (E_RNA) where: Base-Base interactions energy: -177.528 where: short stacking energy: -71.744 Base-Backbone interact. energy: -0.684 local terms energy: -97.152875 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -287.422461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.422461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.422461 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.017 local terms energy: -99.293060 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -25.326 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -251.526767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.526767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.526767 (E_RNA) where: Base-Base interactions energy: -169.357 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.292 local terms energy: -81.877976 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -189.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.283501 (E_RNA) where: Base-Base interactions energy: -112.420 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.427 local terms energy: -76.436265 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -12.326 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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -105.231859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.231859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231859 (E_RNA) where: Base-Base interactions energy: -41.159 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.093 local terms energy: -63.980032 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -1.039 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -95.369783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.369783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.369783 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.144 local terms energy: -59.311145 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -5.098 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -329.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.933390 (E_RNA) where: Base-Base interactions energy: -217.683 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.731 local terms energy: -111.519846 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -319.581870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.581870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.581870 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.714 local terms energy: -106.805563 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -29.620 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -301.008454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.008454 (E_RNA) where: Base-Base interactions energy: -206.272 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.017 local terms energy: -94.719315 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -302.935012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.935012 (E_RNA) where: Base-Base interactions energy: -206.506 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.307 local terms energy: -96.122527 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -288.456372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.456372 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.120 local terms energy: -84.845549 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -23.986 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -259.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.663206 (E_RNA) where: Base-Base interactions energy: -165.220 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.199 local terms energy: -94.244680 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -20.632 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -197.933078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.933078 (E_RNA) where: Base-Base interactions energy: -124.077 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.991 local terms energy: -72.864567 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -242.537764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.537764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.537764 (E_RNA) where: Base-Base interactions energy: -166.681 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.777 local terms energy: -75.079693 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -9.610 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -101.554457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.554457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.554457 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.157 local terms energy: -58.596350 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.536 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.435424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.435424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.435424 (E_RNA) where: Base-Base interactions energy: -36.246 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.520 local terms energy: -69.669636 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -9.844 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -325.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965947 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.056 local terms energy: -100.949218 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.575 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -319.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.881497 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -102.511 Base-Backbone interact. energy: -0.015 local terms energy: -110.518265 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.476 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -280.973470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.973470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.973470 (E_RNA) where: Base-Base interactions energy: -199.031 where: short stacking energy: -74.288 Base-Backbone interact. energy: -0.227 local terms energy: -81.714985 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -307.798381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.798381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798381 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -93.578 Base-Backbone interact. energy: 1.633 local terms energy: -103.745634 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -296.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.811085 (E_RNA) where: Base-Base interactions energy: -201.855 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.959 local terms energy: -93.996746 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -24.314 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -291.715478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.715478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715478 (E_RNA) where: Base-Base interactions energy: -199.505 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.021 local terms energy: -92.189675 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -26.919 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -231.777790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.777790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777790 (E_RNA) where: Base-Base interactions energy: -148.815 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.495 local terms energy: -82.467951 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -222.647913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647913 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.565 local terms energy: -74.603726 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -103.876247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.876247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.876247 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -40.260 Base-Backbone interact. energy: -0.863 local terms energy: -61.532675 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -5.049 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -107.560486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.560486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.560486 (E_RNA) where: Base-Base interactions energy: -43.488 where: short stacking energy: -42.508 Base-Backbone interact. energy: 2.024 local terms energy: -66.096904 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -326.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.082577 (E_RNA) where: Base-Base interactions energy: -220.886 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.095 local terms energy: -105.101363 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -324.804322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.804322 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.772 local terms energy: -106.835578 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -312.458553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.458553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.458553 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.005 local terms energy: -103.806571 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -277.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311789 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.561 local terms energy: -80.615402 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -268.052014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052014 (E_RNA) where: Base-Base interactions energy: -180.959 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.743 local terms energy: -86.349891 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -273.764461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.764461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.764461 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.077 local terms energy: -83.020307 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -224.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071302 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -65.210 Base-Backbone interact. energy: -1.108 local terms energy: -78.682982 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -243.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172254 (E_RNA) where: Base-Base interactions energy: -154.266 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.004 local terms energy: -88.901602 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -102.758822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.758822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.758822 (E_RNA) where: Base-Base interactions energy: -27.893 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.245 local terms energy: -74.621233 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -103.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.866078 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.044 local terms energy: -63.432230 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -325.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.322277 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.104 local terms energy: -102.694164 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -28.681 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -323.267864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.267864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267864 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -95.801 Base-Backbone interact. energy: -1.331 local terms energy: -111.586827 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -318.421299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.421299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.421299 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.960 local terms energy: -101.935516 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -286.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732643 (E_RNA) where: Base-Base interactions energy: -197.109 where: short stacking energy: -83.518 Base-Backbone interact. energy: -1.149 local terms energy: -88.475402 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -285.708328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.708328 (E_RNA) where: Base-Base interactions energy: -204.594 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.958 local terms energy: -80.155930 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -279.192548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.192548 (E_RNA) where: Base-Base interactions energy: -190.118 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.089 local terms energy: -88.985650 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -27.199 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -234.922872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.922872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.922872 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.582 local terms energy: -86.179235 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -225.383001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383001 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -60.657 Base-Backbone interact. energy: -0.142 local terms energy: -83.714707 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -107.118054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.118054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.118054 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.036 local terms energy: -67.543358 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -9.975 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -97.222374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222374 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -31.894 Base-Backbone interact. energy: 0.464 local terms energy: -60.926444 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -321.516737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516737 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -100.383 Base-Backbone interact. energy: -0.665 local terms energy: -102.870917 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -314.549178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.549178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549178 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.980 local terms energy: -104.186065 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -315.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.280750 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -89.144 Base-Backbone interact. energy: -1.481 local terms energy: -104.117174 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -278.789788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.789788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.789788 (E_RNA) where: Base-Base interactions energy: -183.808 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.476 local terms energy: -94.505866 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -253.888019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.888019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.888019 (E_RNA) where: Base-Base interactions energy: -170.642 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.327 local terms energy: -82.919008 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -8.919 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -272.645166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.645166 (E_RNA) where: Base-Base interactions energy: -186.075 where: short stacking energy: -74.025 Base-Backbone interact. energy: -1.115 local terms energy: -85.454865 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -196.136337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.136337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.136337 (E_RNA) where: Base-Base interactions energy: -126.422 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.796 local terms energy: -68.918655 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -199.979320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.979320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.979320 (E_RNA) where: Base-Base interactions energy: -125.815 where: short stacking energy: -65.497 Base-Backbone interact. energy: 2.061 local terms energy: -76.225540 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -109.998251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.998251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998251 (E_RNA) where: Base-Base interactions energy: -40.643 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.034 local terms energy: -69.321782 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -94.289202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.289202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.289202 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -26.403 Base-Backbone interact. energy: 0.481 local terms energy: -57.380214 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -316.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838544 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -99.880 Base-Backbone interact. energy: 0.032 local terms energy: -104.909892 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -318.084584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084584 (E_RNA) where: Base-Base interactions energy: -208.137 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.224 local terms energy: -109.724161 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.544 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: 169 Temperature: 1.000000 Total energy: -312.224345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224345 (E_RNA) where: Base-Base interactions energy: -209.610 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.325 local terms energy: -102.289559 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -294.496658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.496658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496658 (E_RNA) where: Base-Base interactions energy: -195.201 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.065 local terms energy: -99.230895 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -26.483 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -263.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.652803 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.635 local terms energy: -91.705730 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -265.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.740983 (E_RNA) where: Base-Base interactions energy: -171.302 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.201 local terms energy: -94.238702 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -225.106705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.106705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.106705 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -62.936 Base-Backbone interact. energy: 1.909 local terms energy: -91.097000 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -205.532622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.532622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.532622 (E_RNA) where: Base-Base interactions energy: -129.462 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.823 local terms energy: -75.247489 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -14.752 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -107.182934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.182934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.182934 (E_RNA) where: Base-Base interactions energy: -34.787 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.949 local terms energy: -71.446253 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -103.874314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.874314 (E_RNA) where: Base-Base interactions energy: -38.693 where: short stacking energy: -37.566 Base-Backbone interact. energy: -0.451 local terms energy: -64.730062 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -327.318421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.318421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.318421 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -98.356 Base-Backbone interact. energy: -1.658 local terms energy: -110.892545 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -322.334817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.334817 (E_RNA) where: Base-Base interactions energy: -218.259 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.071 local terms energy: -104.005029 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -300.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.300009 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -81.420 Base-Backbone interact. energy: -1.292 local terms energy: -87.894259 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -307.736554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.736554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.736554 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.068 local terms energy: -102.436750 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -30.918 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: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -274.090820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.090820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090820 (E_RNA) where: Base-Base interactions energy: -184.386 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.345 local terms energy: -89.360192 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -288.108305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.108305 (E_RNA) where: Base-Base interactions energy: -190.100 where: short stacking energy: -83.872 Base-Backbone interact. energy: -0.006 local terms energy: -98.002431 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -193.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.468947 (E_RNA) where: Base-Base interactions energy: -114.450 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.184 local terms energy: -78.835825 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -14.564 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: 170 Temperature: 1.250000 Total energy: -243.051163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.051163 (E_RNA) where: Base-Base interactions energy: -157.404 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.186 local terms energy: -85.461754 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -106.449743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449743 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.306 local terms energy: -61.929526 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -96.830223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830223 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -35.565 Base-Backbone interact. energy: -0.262 local terms energy: -60.552515 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -334.960303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.960303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.960303 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -100.582 Base-Backbone interact. energy: -1.074 local terms energy: -112.381911 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -31.710 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -314.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.585505 (E_RNA) where: Base-Base interactions energy: -217.663 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.085 local terms energy: -96.837623 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.871 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -293.205309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.205309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.205309 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.255 local terms energy: -93.243912 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -22.716 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: 171 Temperature: 1.050000 Total energy: -289.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.313751 (E_RNA) where: Base-Base interactions energy: -201.914 where: short stacking energy: -76.436 Base-Backbone interact. energy: 1.540 local terms energy: -88.939570 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -305.067487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.067487 (E_RNA) where: Base-Base interactions energy: -210.360 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.414 local terms energy: -94.293848 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -268.156290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.156290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.156290 (E_RNA) where: Base-Base interactions energy: -178.543 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.457 local terms energy: -89.156455 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -255.373741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.373741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373741 (E_RNA) where: Base-Base interactions energy: -172.331 where: short stacking energy: -76.455 Base-Backbone interact. energy: -0.613 local terms energy: -82.429649 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -205.403029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403029 (E_RNA) where: Base-Base interactions energy: -127.162 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.198 local terms energy: -78.042668 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -112.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.871878 (E_RNA) where: Base-Base interactions energy: -45.739 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.341 local terms energy: -66.791990 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -115.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.920640 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.953 local terms energy: -60.175721 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -327.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.719380 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.247 local terms energy: -111.258262 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -310.535273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.535273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.535273 (E_RNA) where: Base-Base interactions energy: -209.978 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.024 local terms energy: -100.532821 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -279.826419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.826419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.826419 (E_RNA) where: Base-Base interactions energy: -187.701 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.377 local terms energy: -91.748042 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -274.418308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.418308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.418308 (E_RNA) where: Base-Base interactions energy: -182.845 where: short stacking energy: -72.362 Base-Backbone interact. energy: 3.444 local terms energy: -95.017777 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.082 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -297.621006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.621006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.621006 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -83.938 Base-Backbone interact. energy: 0.617 local terms energy: -104.126721 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -282.463226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463226 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.193 local terms energy: -81.720232 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -252.842007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.842007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.842007 (E_RNA) where: Base-Base interactions energy: -154.590 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.015 local terms energy: -98.237014 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.506 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -238.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.871250 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.686 local terms energy: -79.261741 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -97.890354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890354 (E_RNA) where: Base-Base interactions energy: -32.449 where: short stacking energy: -31.273 Base-Backbone interact. energy: 0.671 local terms energy: -66.111634 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.913 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -108.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.488534 (E_RNA) where: Base-Base interactions energy: -41.019 where: short stacking energy: -33.670 Base-Backbone interact. energy: -1.205 local terms energy: -66.265041 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -329.148685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.148685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.148685 (E_RNA) where: Base-Base interactions energy: -222.833 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.003 local terms energy: -106.313217 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -29.360 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -312.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339212 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -89.657 Base-Backbone interact. energy: -1.372 local terms energy: -107.246629 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -283.026366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.026366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026366 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -87.934 Base-Backbone interact. energy: -0.495 local terms energy: -95.539730 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -314.818605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.818605 (E_RNA) where: Base-Base interactions energy: -214.326 where: short stacking energy: -95.988 Base-Backbone interact. energy: -1.198 local terms energy: -99.294380 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.684 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -268.952203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.952203 (E_RNA) where: Base-Base interactions energy: -182.229 where: short stacking energy: -79.352 Base-Backbone interact. energy: -0.535 local terms energy: -86.188586 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -254.379280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.379280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.379280 (E_RNA) where: Base-Base interactions energy: -176.341 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.357 local terms energy: -77.681810 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -208.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.711956 (E_RNA) where: Base-Base interactions energy: -133.877 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.313 local terms energy: -74.521947 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -245.073167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.073167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.073167 (E_RNA) where: Base-Base interactions energy: -146.791 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.120 local terms energy: -98.161920 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -97.428144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.428144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.428144 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.609 local terms energy: -58.728319 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -91.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.466219 (E_RNA) where: Base-Base interactions energy: -25.633 where: short stacking energy: -19.787 Base-Backbone interact. energy: -1.140 local terms energy: -64.693221 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -331.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.280898 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -100.287 Base-Backbone interact. energy: -0.110 local terms energy: -115.093743 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -321.746847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.746847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.746847 (E_RNA) where: Base-Base interactions energy: -214.347 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.265 local terms energy: -107.134674 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -29.181 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -314.079120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.079120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.079120 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.928 local terms energy: -107.452909 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -282.552319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.552319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.552319 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.001 local terms energy: -96.522225 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -279.469625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.469625 (E_RNA) where: Base-Base interactions energy: -186.266 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.106 local terms energy: -93.097275 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -23.185 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: 174 Temperature: 1.150000 Total energy: -270.520699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.520699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.520699 (E_RNA) where: Base-Base interactions energy: -185.343 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.600 local terms energy: -84.577989 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -250.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.542196 (E_RNA) where: Base-Base interactions energy: -162.457 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.259 local terms energy: -87.826118 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -209.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843455 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.266 local terms energy: -81.986541 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -17.367 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -104.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.966452 (E_RNA) where: Base-Base interactions energy: -35.871 where: short stacking energy: -29.475 Base-Backbone interact. energy: 0.932 local terms energy: -70.027495 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -90.941817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.941817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.941817 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.162 local terms energy: -57.396990 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.022 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -331.374860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.374860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.374860 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.820 local terms energy: -106.965266 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.370 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -325.820471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.820471 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.043 local terms energy: -107.884318 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -27.961 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -311.451296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.451296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.451296 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.639 local terms energy: -101.566642 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -27.802 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -282.185775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.185775 (E_RNA) where: Base-Base interactions energy: -188.331 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.031 local terms energy: -93.824464 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.935 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -282.002211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.002211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.002211 (E_RNA) where: Base-Base interactions energy: -193.730 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.181 local terms energy: -88.091146 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.129 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -285.646297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.646297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.646297 (E_RNA) where: Base-Base interactions energy: -198.548 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.694 local terms energy: -86.404463 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -242.405810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.405810 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.111 local terms energy: -85.789197 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.924 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -216.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.675509 (E_RNA) where: Base-Base interactions energy: -140.475 where: short stacking energy: -59.394 Base-Backbone interact. energy: 0.640 local terms energy: -76.841000 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -14.828 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -103.914915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.914915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914915 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -42.763 Base-Backbone interact. energy: -0.141 local terms energy: -58.751374 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -104.422198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.422198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.422198 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.352 local terms energy: -73.141613 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.103 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -326.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.005156 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.322 local terms energy: -107.492399 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.108 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -328.684883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.684883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.684883 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -99.241 Base-Backbone interact. energy: -1.924 local terms energy: -104.616005 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.211 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -312.224008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224008 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.485 local terms energy: -94.126103 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -285.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.305017 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.248 local terms energy: -91.882369 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -24.052 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: 176 Temperature: 1.100000 Total energy: -289.143194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.143194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.143194 (E_RNA) where: Base-Base interactions energy: -196.821 where: short stacking energy: -77.749 Base-Backbone interact. energy: -0.112 local terms energy: -92.209726 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.173 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -254.920801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.920801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.920801 (E_RNA) where: Base-Base interactions energy: -164.102 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.186 local terms energy: -90.631936 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -12.412 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -238.990013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.990013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.990013 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.031 local terms energy: -87.440463 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -226.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.393677 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -66.977 Base-Backbone interact. energy: -0.266 local terms energy: -85.345976 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -14.529 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -120.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.613451 (E_RNA) where: Base-Base interactions energy: -63.564 where: short stacking energy: -39.505 Base-Backbone interact. energy: 2.387 local terms energy: -59.437300 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -95.785054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.785054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.785054 (E_RNA) where: Base-Base interactions energy: -40.919 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.139 local terms energy: -54.726969 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -5.991 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -333.945145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.945145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.945145 (E_RNA) where: Base-Base interactions energy: -225.162 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.338 local terms energy: -108.444462 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -320.911764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.911764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.911764 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.000 local terms energy: -103.777566 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -314.176964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.176964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.176964 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.014 local terms energy: -101.265703 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -291.969507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.969507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.969507 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -79.124 Base-Backbone interact. energy: -0.402 local terms energy: -98.536830 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -269.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273168 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.321 local terms energy: -82.977078 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -264.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939817 (E_RNA) where: Base-Base interactions energy: -184.421 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.744 local terms energy: -79.774349 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.728 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -222.648196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.648196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.648196 (E_RNA) where: Base-Base interactions energy: -143.040 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.178 local terms energy: -79.430313 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -15.324 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -210.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.858810 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.084 local terms energy: -75.747347 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -107.353257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353257 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -37.355 Base-Backbone interact. energy: -1.015 local terms energy: -61.893698 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -6.461 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -87.785789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.785789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.785789 (E_RNA) where: Base-Base interactions energy: -30.984 where: short stacking energy: -25.083 Base-Backbone interact. energy: -0.512 local terms energy: -56.289970 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -9.825 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -316.459677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.459677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.459677 (E_RNA) where: Base-Base interactions energy: -213.112 where: short stacking energy: -98.296 Base-Backbone interact. energy: -1.442 local terms energy: -101.905604 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -26.409 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -317.776755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.776755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.776755 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.065 local terms energy: -108.647997 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -31.689 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -301.490485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.490485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490485 (E_RNA) where: Base-Base interactions energy: -204.691 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.287 local terms energy: -96.512038 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -294.564807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.564807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.564807 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -85.614 Base-Backbone interact. energy: 0.284 local terms energy: -94.967298 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -274.665621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.665621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.665621 (E_RNA) where: Base-Base interactions energy: -186.588 where: short stacking energy: -80.507 Base-Backbone interact. energy: 0.010 local terms energy: -88.087808 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -265.643114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.643114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.643114 (E_RNA) where: Base-Base interactions energy: -183.608 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.198 local terms energy: -81.836848 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -17.848 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -227.439178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.439178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.439178 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.162 local terms energy: -86.401104 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -201.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.340894 (E_RNA) where: Base-Base interactions energy: -118.860 where: short stacking energy: -58.562 Base-Backbone interact. energy: 0.510 local terms energy: -82.990924 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -11.519 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -103.605624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.605624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.605624 (E_RNA) where: Base-Base interactions energy: -45.798 where: short stacking energy: -25.253 Base-Backbone interact. energy: -0.386 local terms energy: -57.421067 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -8.530 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -95.854597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.854597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.854597 (E_RNA) where: Base-Base interactions energy: -29.612 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.293 local terms energy: -65.949268 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -328.798782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.798782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.798782 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.049 local terms energy: -105.681223 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.330 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -319.854047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.854047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.854047 (E_RNA) where: Base-Base interactions energy: -211.599 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.610 local terms energy: -107.645370 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -30.859 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: 179 Temperature: 1.000000 Total energy: -285.881513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.881513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.881513 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.031 local terms energy: -89.390200 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.810 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -273.812889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.812889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.812889 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.203 local terms energy: -90.112033 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -259.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.742780 (E_RNA) where: Base-Base interactions energy: -169.788 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.204 local terms energy: -89.750525 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -270.830133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.830133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.830133 (E_RNA) where: Base-Base interactions energy: -186.431 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.269 local terms energy: -84.130788 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -16.151 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -273.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.506027 (E_RNA) where: Base-Base interactions energy: -185.021 where: short stacking energy: -75.120 Base-Backbone interact. energy: -1.781 local terms energy: -86.704500 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -199.277143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.277143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.277143 (E_RNA) where: Base-Base interactions energy: -124.124 where: short stacking energy: -54.928 Base-Backbone interact. energy: 0.887 local terms energy: -76.040105 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -104.116729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.116729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116729 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -30.613 Base-Backbone interact. energy: -1.636 local terms energy: -60.914467 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -99.349489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.349489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.349489 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.385 local terms energy: -56.118589 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -5.780 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -324.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783752 (E_RNA) where: Base-Base interactions energy: -217.718 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.176 local terms energy: -106.890519 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -324.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.949770 (E_RNA) where: Base-Base interactions energy: -222.211 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.278 local terms energy: -102.461032 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -314.858035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.858035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.858035 (E_RNA) where: Base-Base interactions energy: -210.702 where: short stacking energy: -92.843 Base-Backbone interact. energy: 1.493 local terms energy: -105.648663 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -290.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.403291 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.256 local terms energy: -87.689389 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -248.781887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.781887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.781887 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -74.455 Base-Backbone interact. energy: 0.440 local terms energy: -93.086175 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -249.281919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.281919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.281919 (E_RNA) where: Base-Base interactions energy: -160.773 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.164 local terms energy: -88.345450 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -254.717151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.717151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.717151 (E_RNA) where: Base-Base interactions energy: -177.008 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.176 local terms energy: -77.533656 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -237.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363116 (E_RNA) where: Base-Base interactions energy: -149.523 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.073 local terms energy: -87.767584 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.090 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -97.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.001617 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -32.555 Base-Backbone interact. energy: -0.345 local terms energy: -64.101492 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -96.521664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.521664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.521664 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -29.096 Base-Backbone interact. energy: 0.091 local terms energy: -63.086656 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -6.553 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -320.787747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.787747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.787747 (E_RNA) where: Base-Base interactions energy: -214.985 where: short stacking energy: -100.556 Base-Backbone interact. energy: -0.206 local terms energy: -105.596585 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -321.570878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.570878 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -98.967 Base-Backbone interact. energy: 2.695 local terms energy: -104.536803 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -318.955963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.955963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.955963 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -106.675 Base-Backbone interact. energy: -1.432 local terms energy: -99.785098 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -271.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.017545 (E_RNA) where: Base-Base interactions energy: -177.584 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.711 local terms energy: -92.722168 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -19.802 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -283.497465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.497465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.497465 (E_RNA) where: Base-Base interactions energy: -183.410 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.040 local terms energy: -100.047168 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -17.652 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -264.874077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874077 (E_RNA) where: Base-Base interactions energy: -178.770 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.377 local terms energy: -85.726700 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -261.440324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.440324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.440324 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.089 local terms energy: -87.333621 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -19.414 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -260.292204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.292204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.292204 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.203 local terms energy: -85.397097 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -102.502655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.502655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.502655 (E_RNA) where: Base-Base interactions energy: -47.416 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.487 local terms energy: -54.599817 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -3.655 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -88.632332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.632332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.632332 (E_RNA) where: Base-Base interactions energy: -26.393 where: short stacking energy: -24.942 Base-Backbone interact. energy: -0.008 local terms energy: -62.231675 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -321.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330017 (E_RNA) where: Base-Base interactions energy: -211.690 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.163 local terms energy: -109.476315 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.885 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: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -315.711148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.711148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.711148 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.003 local terms energy: -100.597617 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -28.242 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -314.615726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.615726 (E_RNA) where: Base-Base interactions energy: -208.001 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.316 local terms energy: -106.299212 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -30.529 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -293.420773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.420773 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.102 local terms energy: -98.534359 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -24.448 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -278.704452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.704452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704452 (E_RNA) where: Base-Base interactions energy: -185.142 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.404 local terms energy: -93.158359 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -277.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.241302 (E_RNA) where: Base-Base interactions energy: -186.138 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.495 local terms energy: -90.608490 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.848 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -281.533082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.533082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.533082 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.035 local terms energy: -101.197379 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -256.386362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.386362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386362 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.463 local terms energy: -85.523070 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -98.765667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.765667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.765667 (E_RNA) where: Base-Base interactions energy: -41.939 where: short stacking energy: -31.019 Base-Backbone interact. energy: -0.454 local terms energy: -56.372850 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -4.578 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -95.465969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.465969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.465969 (E_RNA) where: Base-Base interactions energy: -30.405 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.264 local terms energy: -64.797579 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -327.271325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.271325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271325 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -94.519 Base-Backbone interact. energy: -1.252 local terms energy: -115.128491 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -324.000571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.000571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.000571 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.188 local terms energy: -106.561492 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.707 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -304.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.701632 (E_RNA) where: Base-Base interactions energy: -209.593 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.795 local terms energy: -94.313462 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.268 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -280.799995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799995 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.149 local terms energy: -91.761691 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -18.197 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -285.607374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.607374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607374 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.016 local terms energy: -92.062078 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -263.502851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.502851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.502851 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.754 local terms energy: -95.714668 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -19.503 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -252.899251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.899251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.899251 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.732 local terms energy: -91.739727 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -224.514385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.514385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.514385 (E_RNA) where: Base-Base interactions energy: -142.714 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.063 local terms energy: -81.738344 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -114.996114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.996114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.996114 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -40.245 Base-Backbone interact. energy: 0.206 local terms energy: -67.336687 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -10.713 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -98.073287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.073287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.073287 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -26.816 Base-Backbone interact. energy: -0.229 local terms energy: -59.407318 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -315.031271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.031271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.031271 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.373 local terms energy: -103.145234 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -29.241 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -315.997953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.997953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.997953 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.038 local terms energy: -99.752703 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -30.009 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -292.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.364392 (E_RNA) where: Base-Base interactions energy: -203.565 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.355 local terms energy: -88.444128 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.242 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -311.296620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.296620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.296620 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.214 local terms energy: -105.164559 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -283.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.259186 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -81.008 Base-Backbone interact. energy: -2.576 local terms energy: -100.208304 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -261.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.878106 (E_RNA) where: Base-Base interactions energy: -171.849 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.058 local terms energy: -89.971789 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -231.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427600 (E_RNA) where: Base-Base interactions energy: -145.696 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.017 local terms energy: -85.715138 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -19.913 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -238.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.078425 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.591 local terms energy: -86.330676 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -104.201670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.201670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201670 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -37.512 Base-Backbone interact. energy: -0.349 local terms energy: -65.062689 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -92.462202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.462202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.462202 (E_RNA) where: Base-Base interactions energy: -35.261 where: short stacking energy: -35.261 Base-Backbone interact. energy: 0.229 local terms energy: -57.429740 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -328.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.437143 (E_RNA) where: Base-Base interactions energy: -224.158 where: short stacking energy: -106.298 Base-Backbone interact. energy: -1.257 local terms energy: -103.021992 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -322.800218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.800218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.800218 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.488 local terms energy: -103.765083 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.668 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -304.633117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.633117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.633117 (E_RNA) where: Base-Base interactions energy: -210.187 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.114 local terms energy: -94.332564 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.614 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -298.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.623988 (E_RNA) where: Base-Base interactions energy: -206.162 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.889 local terms energy: -91.572790 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -287.297437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.297437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.297437 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.122 local terms energy: -94.006924 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -289.620381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.620381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.620381 (E_RNA) where: Base-Base interactions energy: -188.193 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.007 local terms energy: -101.420001 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.747 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -229.754855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.754855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.754855 (E_RNA) where: Base-Base interactions energy: -146.483 where: short stacking energy: -63.509 Base-Backbone interact. energy: -0.942 local terms energy: -82.329291 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -13.804 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -220.915304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.915304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.915304 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.796 local terms energy: -72.222726 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -107.662336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.662336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.662336 (E_RNA) where: Base-Base interactions energy: -50.938 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.213 local terms energy: -56.511261 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: 4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -90.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.887202 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.158 local terms energy: -54.963838 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: 1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -327.531319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.531319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531319 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.706 local terms energy: -106.227680 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -322.252842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.252842 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.039 local terms energy: -110.579415 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -308.020019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.020019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.020019 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -92.987 Base-Backbone interact. energy: -0.639 local terms energy: -99.213948 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -283.879094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879094 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.168 local terms energy: -90.463855 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -286.259720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.259720 (E_RNA) where: Base-Base interactions energy: -195.289 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.003 local terms energy: -90.967496 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -234.047095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.047095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047095 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -67.586 Base-Backbone interact. energy: -0.137 local terms energy: -79.484609 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -21.268 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -229.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.957558 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.660 local terms energy: -77.622407 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -216.747246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.747246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.747246 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.978 local terms energy: -74.872504 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -110.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.015959 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -18.542 Base-Backbone interact. energy: -1.374 local terms energy: -63.671810 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -8.986 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -97.671246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.671246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.671246 (E_RNA) where: Base-Base interactions energy: -32.334 where: short stacking energy: -18.888 Base-Backbone interact. energy: -0.311 local terms energy: -65.025581 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: 5.599 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -327.251346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.251346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.251346 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -104.176 Base-Backbone interact. energy: -1.428 local terms energy: -103.799855 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -27.830 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -321.657988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.657988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.657988 (E_RNA) where: Base-Base interactions energy: -215.251 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.012 local terms energy: -106.395070 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -312.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.897771 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -97.844 Base-Backbone interact. energy: -1.702 local terms energy: -96.998753 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -28.442 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -294.776938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.776938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.776938 (E_RNA) where: Base-Base interactions energy: -195.978 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.012 local terms energy: -98.787231 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -285.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909120 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.009 local terms energy: -100.624648 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -242.617018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.617018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.617018 (E_RNA) where: Base-Base interactions energy: -162.874 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.342 local terms energy: -79.400086 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -214.298247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.298247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.298247 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.696 local terms energy: -79.721145 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -13.479 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -203.233653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.233653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.233653 (E_RNA) where: Base-Base interactions energy: -127.227 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.018 local terms energy: -75.988120 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.353 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -114.815739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.815739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.815739 (E_RNA) where: Base-Base interactions energy: -36.919 where: short stacking energy: -33.457 Base-Backbone interact. energy: 0.854 local terms energy: -78.750535 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -102.557039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.557039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.557039 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -42.090 Base-Backbone interact. energy: 0.193 local terms energy: -60.659546 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -332.422506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.422506 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.220 local terms energy: -106.134674 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -316.621475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.621475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.621475 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.911 local terms energy: -104.085607 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -309.035287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.035287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035287 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.019 local terms energy: -103.483482 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -283.050398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.050398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050398 (E_RNA) where: Base-Base interactions energy: -188.550 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.536 local terms energy: -93.963664 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -284.010677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.010677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.010677 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.351 local terms energy: -88.953742 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.877 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -235.916105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.916105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.916105 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.187 local terms energy: -90.849107 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -208.811410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811410 (E_RNA) where: Base-Base interactions energy: -130.141 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.847 local terms energy: -77.823427 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -8.251 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -212.761240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761240 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -55.712 Base-Backbone interact. energy: 0.090 local terms energy: -74.728156 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -13.036 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: 188 Temperature: 1.300000 Total energy: -97.131655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.131655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.131655 (E_RNA) where: Base-Base interactions energy: -29.730 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.291 local terms energy: -67.110147 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.166 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -92.351711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.351711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351711 (E_RNA) where: Base-Base interactions energy: -32.435 where: short stacking energy: -26.283 Base-Backbone interact. energy: -0.221 local terms energy: -59.695066 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.604 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: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -332.569210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.569210 (E_RNA) where: Base-Base interactions energy: -229.424 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.003 local terms energy: -103.142191 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.286 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -319.316202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.316202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.316202 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -96.523 Base-Backbone interact. energy: -1.202 local terms energy: -105.133650 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -313.961809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.961809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.961809 (E_RNA) where: Base-Base interactions energy: -207.673 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.041 local terms energy: -106.247860 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.507 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -282.005849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.005849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.005849 (E_RNA) where: Base-Base interactions energy: -190.422 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.165 local terms energy: -91.418688 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -276.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.601272 (E_RNA) where: Base-Base interactions energy: -200.099 where: short stacking energy: -66.212 Base-Backbone interact. energy: -1.198 local terms energy: -75.304723 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -218.879941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.879941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.879941 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.106 local terms energy: -78.983684 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -224.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293343 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.322 local terms energy: -75.570102 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -205.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.736641 (E_RNA) where: Base-Base interactions energy: -124.739 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.233 local terms energy: -80.764668 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -96.507819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.507819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.507819 (E_RNA) where: Base-Base interactions energy: -33.815 where: short stacking energy: -32.077 Base-Backbone interact. energy: -0.082 local terms energy: -62.610382 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -0.951 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -98.593350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.593350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.593350 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -31.878 Base-Backbone interact. energy: 0.088 local terms energy: -64.758470 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -3.778 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -329.469506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469506 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.854 local terms energy: -106.150563 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -28.474 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -317.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.979317 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.795 local terms energy: -103.839200 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -315.409502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.409502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.409502 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -95.025 Base-Backbone interact. energy: -1.290 local terms energy: -99.803219 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -285.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.659181 (E_RNA) where: Base-Base interactions energy: -195.694 where: short stacking energy: -88.966 Base-Backbone interact. energy: 3.269 local terms energy: -93.233579 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -264.569830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569830 (E_RNA) where: Base-Base interactions energy: -170.139 where: short stacking energy: -64.198 Base-Backbone interact. energy: -0.101 local terms energy: -94.330336 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -208.573314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573314 (E_RNA) where: Base-Base interactions energy: -136.443 where: short stacking energy: -64.477 Base-Backbone interact. energy: 1.476 local terms energy: -73.607192 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -5.888 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -209.856768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.856768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.856768 (E_RNA) where: Base-Base interactions energy: -146.277 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.284 local terms energy: -63.295658 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -5.334 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -15.984 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -195.025650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.025650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.025650 (E_RNA) where: Base-Base interactions energy: -123.194 where: short stacking energy: -49.726 Base-Backbone interact. energy: -0.462 local terms energy: -71.369864 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -100.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.560136 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -36.052 Base-Backbone interact. energy: -0.699 local terms energy: -63.808892 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -96.491620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.491620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.491620 (E_RNA) where: Base-Base interactions energy: -28.073 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.312 local terms energy: -68.107028 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -11.001 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -318.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.366024 (E_RNA) where: Base-Base interactions energy: -213.375 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.522 local terms energy: -104.469157 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -28.419 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -320.423077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.423077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.423077 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.005 local terms energy: -106.486689 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.463 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -316.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.482213 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.686 local terms energy: -105.329558 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -27.600 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -276.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.638233 (E_RNA) where: Base-Base interactions energy: -194.086 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.151 local terms energy: -82.400651 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -277.053531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.053531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.053531 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -74.960 Base-Backbone interact. energy: -1.063 local terms energy: -85.876209 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.430 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -215.263431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263431 (E_RNA) where: Base-Base interactions energy: -137.931 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.146 local terms energy: -77.186204 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -187.377549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.377549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377549 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -52.373 Base-Backbone interact. energy: -0.018 local terms energy: -79.369376 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -199.744799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.744799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.744799 (E_RNA) where: Base-Base interactions energy: -131.936 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.164 local terms energy: -67.644618 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -100.552810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552810 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -34.915 Base-Backbone interact. energy: -0.444 local terms energy: -65.493041 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -105.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.510349 (E_RNA) where: Base-Base interactions energy: -44.659 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.084 local terms energy: -60.767712 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -330.568218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.568218 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -101.620 Base-Backbone interact. energy: -1.889 local terms energy: -104.574432 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -16.149 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -319.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.117537 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.615 local terms energy: -106.466184 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -29.591 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -323.138489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.138489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.138489 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.767 local terms energy: -104.963737 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -284.255119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.255119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.255119 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.004 local terms energy: -96.414045 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -270.333802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.333802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333802 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -78.927 Base-Backbone interact. energy: 0.723 local terms energy: -89.655031 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -15.969 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -203.030623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.030623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030623 (E_RNA) where: Base-Base interactions energy: -126.360 where: short stacking energy: -54.196 Base-Backbone interact. energy: -0.414 local terms energy: -76.256585 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -225.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.205958 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -53.382 Base-Backbone interact. energy: -0.140 local terms energy: -83.283216 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -186.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.602962 (E_RNA) where: Base-Base interactions energy: -116.974 where: short stacking energy: -60.762 Base-Backbone interact. energy: 0.761 local terms energy: -70.390053 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.717 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -112.559913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559913 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.124 local terms energy: -69.197297 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -95.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.983447 (E_RNA) where: Base-Base interactions energy: -23.425 where: short stacking energy: -22.804 Base-Backbone interact. energy: -0.221 local terms energy: -72.337042 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -323.726770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.726770 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.857 local terms energy: -106.334136 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -31.104 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -326.215026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.215026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.215026 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.045 local terms energy: -100.985714 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.082 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -319.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.062249 (E_RNA) where: Base-Base interactions energy: -218.259 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.064 local terms energy: -100.739408 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -28.645 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -288.104605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.104605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104605 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.110 local terms energy: -95.873096 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -278.059817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.059817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.059817 (E_RNA) where: Base-Base interactions energy: -186.765 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.334 local terms energy: -90.961120 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -253.872037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.872037 (E_RNA) where: Base-Base interactions energy: -162.112 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.752 local terms energy: -91.008047 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -20.611 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: 193 Temperature: 1.200000 Total energy: -198.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.567171 (E_RNA) where: Base-Base interactions energy: -128.362 where: short stacking energy: -47.669 Base-Backbone interact. energy: -0.796 local terms energy: -69.409563 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -191.553481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.553481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.553481 (E_RNA) where: Base-Base interactions energy: -118.437 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.224 local terms energy: -72.892364 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.368 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -100.500145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.500145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500145 (E_RNA) where: Base-Base interactions energy: -42.084 where: short stacking energy: -33.223 Base-Backbone interact. energy: -0.259 local terms energy: -58.157565 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -93.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.994275 (E_RNA) where: Base-Base interactions energy: -32.528 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.511 local terms energy: -60.955058 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -317.195205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.195205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.195205 (E_RNA) where: Base-Base interactions energy: -219.454 where: short stacking energy: -103.374 Base-Backbone interact. energy: 0.266 local terms energy: -98.007526 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -316.169234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.169234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.169234 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -87.948 Base-Backbone interact. energy: -1.471 local terms energy: -105.527373 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -291.497511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.497511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.497511 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.363 local terms energy: -87.363240 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -24.900 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -306.988140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.988140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.988140 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.067 local terms energy: -102.191768 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -29.646 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -289.902617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.902617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.902617 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -79.052 Base-Backbone interact. energy: -1.099 local terms energy: -93.487354 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -254.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.537269 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.342 local terms energy: -81.101769 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -23.988 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: 194 Temperature: 1.200000 Total energy: -199.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.375817 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.308 local terms energy: -69.929172 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -219.296665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296665 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.872 local terms energy: -65.414878 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -108.013555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.013555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.013555 (E_RNA) where: Base-Base interactions energy: -45.251 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.134 local terms energy: -62.629083 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -12.559 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -97.435158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.435158 (E_RNA) where: Base-Base interactions energy: -35.676 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.289 local terms energy: -61.470637 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 1.080 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -330.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.824369 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.645 local terms energy: -110.599092 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -30.154 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -318.751459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.751459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751459 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -95.595 Base-Backbone interact. energy: -1.725 local terms energy: -101.321370 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -310.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.355011 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.749 local terms energy: -97.075229 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -297.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082759 (E_RNA) where: Base-Base interactions energy: -196.013 where: short stacking energy: -87.419 Base-Backbone interact. energy: -1.414 local terms energy: -99.655787 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -276.406818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406818 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.049 local terms energy: -89.865989 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -14.617 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -256.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974794 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -79.247 Base-Backbone interact. energy: 1.244 local terms energy: -87.633698 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -181.807792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.807792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.807792 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.452 local terms energy: -66.157180 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -205.306832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.306832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.306832 (E_RNA) where: Base-Base interactions energy: -118.789 where: short stacking energy: -51.484 Base-Backbone interact. energy: -0.752 local terms energy: -85.765409 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -15.002 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -101.173797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.173797 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -31.177 Base-Backbone interact. energy: -0.214 local terms energy: -66.288763 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -98.762249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.762249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.762249 (E_RNA) where: Base-Base interactions energy: -34.942 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.309 local terms energy: -63.510692 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -331.414079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.414079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.414079 (E_RNA) where: Base-Base interactions energy: -221.618 where: short stacking energy: -98.899 Base-Backbone interact. energy: -1.557 local terms energy: -108.239588 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -324.320559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320559 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.289 local terms energy: -108.567758 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -30.707 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -323.597935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597935 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -106.778 Base-Backbone interact. energy: -1.483 local terms energy: -98.796818 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.090 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: 196 Temperature: 1.050000 Total energy: -298.073021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073021 (E_RNA) where: Base-Base interactions energy: -207.569 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.111 local terms energy: -90.392992 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -12.488 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -266.009803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.009803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.009803 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.242 local terms energy: -73.210656 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -270.563695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.563695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.563695 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -74.651 Base-Backbone interact. energy: -1.176 local terms energy: -84.028291 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -20.688 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -229.227521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.227521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.227521 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.513 local terms energy: -86.011931 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -200.136227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.136227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.136227 (E_RNA) where: Base-Base interactions energy: -122.312 where: short stacking energy: -53.164 Base-Backbone interact. energy: -1.343 local terms energy: -76.481485 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -111.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.946241 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -29.898 Base-Backbone interact. energy: 0.068 local terms energy: -67.981610 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -102.445235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.445235 (E_RNA) where: Base-Base interactions energy: -38.257 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.513 local terms energy: -63.675690 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -4.159 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -317.187125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.187125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.187125 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -100.649 Base-Backbone interact. energy: -1.287 local terms energy: -103.616621 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -330.332832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.332832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.332832 (E_RNA) where: Base-Base interactions energy: -225.096 where: short stacking energy: -104.524 Base-Backbone interact. energy: -2.427 local terms energy: -102.809541 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -311.810773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.810773 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.514 local terms energy: -95.771946 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -278.684061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.684061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.684061 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.041 local terms energy: -83.595716 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.537 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -288.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218649 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.632 local terms energy: -91.540754 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -257.450934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.450934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.450934 (E_RNA) where: Base-Base interactions energy: -175.996 where: short stacking energy: -72.006 Base-Backbone interact. energy: -1.061 local terms energy: -80.393989 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -16.120 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -216.676668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.676668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.676668 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -52.348 Base-Backbone interact. energy: 1.086 local terms energy: -66.295123 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.424 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -194.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.710432 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.393 local terms energy: -77.425802 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.915 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -101.721920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721920 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -28.867 Base-Backbone interact. energy: -0.261 local terms energy: -59.304587 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -0.579 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -91.912088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.912088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912088 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -29.525 Base-Backbone interact. energy: -0.329 local terms energy: -57.036132 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -10.104 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -322.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378457 (E_RNA) where: Base-Base interactions energy: -222.340 where: short stacking energy: -100.282 Base-Backbone interact. energy: -1.606 local terms energy: -98.432250 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -323.834973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.834973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.834973 (E_RNA) where: Base-Base interactions energy: -217.629 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.171 local terms energy: -106.035019 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -314.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694814 (E_RNA) where: Base-Base interactions energy: -205.414 where: short stacking energy: -94.804 Base-Backbone interact. energy: -1.012 local terms energy: -108.268230 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.349 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -301.399694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.399694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399694 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.077 local terms energy: -95.253140 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -29.409 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -286.278168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.278168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.278168 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.887 local terms energy: -94.829165 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -14.520 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -268.884957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884957 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -63.102 Base-Backbone interact. energy: 0.550 local terms energy: -76.566453 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -218.231275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231275 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.198 local terms energy: -70.804430 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -9.980 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -207.003844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.003844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.003844 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.041 local terms energy: -75.627837 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -113.448594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.448594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448594 (E_RNA) where: Base-Base interactions energy: -58.166 where: short stacking energy: -40.141 Base-Backbone interact. energy: -0.173 local terms energy: -55.109847 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -4.166 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -100.693309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693309 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.907 local terms energy: -57.716119 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -315.700338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.700338 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.786 local terms energy: -106.729646 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.178 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -320.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718247 (E_RNA) where: Base-Base interactions energy: -216.194 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.640 local terms energy: -103.884855 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -29.602 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -317.230820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.230820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.230820 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.332 local terms energy: -99.453061 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.324 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -303.585789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.585789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.585789 (E_RNA) where: Base-Base interactions energy: -207.993 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.571 local terms energy: -95.021316 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -290.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041042 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.560 local terms energy: -77.863933 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -19.592 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -254.657249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.657249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657249 (E_RNA) where: Base-Base interactions energy: -171.562 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.003 local terms energy: -83.092695 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -253.224631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224631 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -65.713 Base-Backbone interact. energy: 0.189 local terms energy: -83.916946 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -203.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.650710 (E_RNA) where: Base-Base interactions energy: -125.480 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.236 local terms energy: -77.934528 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -106.718812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.718812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718812 (E_RNA) where: Base-Base interactions energy: -40.202 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.219 local terms energy: -66.298470 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -97.474085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.474085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.474085 (E_RNA) where: Base-Base interactions energy: -29.756 where: short stacking energy: -20.032 Base-Backbone interact. energy: -0.725 local terms energy: -66.992896 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -325.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.980231 (E_RNA) where: Base-Base interactions energy: -216.857 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.494 local terms energy: -108.630069 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -311.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.440826 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -90.659 Base-Backbone interact. energy: -2.480 local terms energy: -102.436312 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -28.213 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -310.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.095512 (E_RNA) where: Base-Base interactions energy: -214.017 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.175 local terms energy: -95.903047 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -297.092589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092589 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.161 local terms energy: -99.049035 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -24.322 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -276.664831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.664831 (E_RNA) where: Base-Base interactions energy: -190.831 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.008 local terms energy: -85.825899 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -244.345709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.345709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.345709 (E_RNA) where: Base-Base interactions energy: -162.569 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.243 local terms energy: -81.534013 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -224.606565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.606565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606565 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -59.280 Base-Backbone interact. energy: -1.087 local terms energy: -74.448790 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -14.020 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -230.925793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.925793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925793 (E_RNA) where: Base-Base interactions energy: -152.455 where: short stacking energy: -61.316 Base-Backbone interact. energy: -0.571 local terms energy: -77.899770 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -116.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.530894 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -24.273 Base-Backbone interact. energy: 1.282 local terms energy: -55.002348 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -92.451922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.451922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451922 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.385 local terms energy: -55.619804 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -321.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201715 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.756 local terms energy: -101.760726 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -323.059574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.059574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.059574 (E_RNA) where: Base-Base interactions energy: -218.615 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.574 local terms energy: -103.871110 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -28.633 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: 201 Temperature: 1.000000 Total energy: -319.309356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.309356 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.149 local terms energy: -98.679871 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -308.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.644469 (E_RNA) where: Base-Base interactions energy: -202.214 where: short stacking energy: -94.511 Base-Backbone interact. energy: -0.696 local terms energy: -105.734656 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -283.599035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.599035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.599035 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -80.484 Base-Backbone interact. energy: 0.513 local terms energy: -96.605740 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -20.614 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -242.330372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.330372 (E_RNA) where: Base-Base interactions energy: -152.572 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.005 local terms energy: -89.753650 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -15.305 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -229.226051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.226051 (E_RNA) where: Base-Base interactions energy: -145.665 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.154 local terms energy: -83.406337 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -13.451 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -213.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.400506 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.004 local terms energy: -79.725700 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -102.104325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.104325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104325 (E_RNA) where: Base-Base interactions energy: -48.316 where: short stacking energy: -48.316 Base-Backbone interact. energy: 0.839 local terms energy: -54.626854 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -96.027675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.027675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.027675 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -24.990 Base-Backbone interact. energy: 0.583 local terms energy: -55.647567 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -326.444423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444423 (E_RNA) where: Base-Base interactions energy: -217.432 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.334 local terms energy: -108.678582 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.350 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -312.076079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076079 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -99.503 Base-Backbone interact. energy: 1.072 local terms energy: -98.276828 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -312.578492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.578492 (E_RNA) where: Base-Base interactions energy: -211.962 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.695 local terms energy: -99.921221 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -301.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490137 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -93.012 Base-Backbone interact. energy: 1.595 local terms energy: -102.282437 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -252.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.318486 (E_RNA) where: Base-Base interactions energy: -162.042 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.133 local terms energy: -90.143939 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -16.919 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: 202 Temperature: 1.150000 Total energy: -274.102580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.102580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.102580 (E_RNA) where: Base-Base interactions energy: -185.887 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.504 local terms energy: -87.711674 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -231.087811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.087811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.087811 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.193 local terms energy: -81.762854 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -212.121335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121335 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.265 local terms energy: -71.794402 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -99.054844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.054844 (E_RNA) where: Base-Base interactions energy: -43.791 where: short stacking energy: -38.803 Base-Backbone interact. energy: -0.153 local terms energy: -55.110969 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -100.118450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.118450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.118450 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.111 local terms energy: -66.740584 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -327.802388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.802388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.802388 (E_RNA) where: Base-Base interactions energy: -217.813 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.085 local terms energy: -109.903667 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -327.590588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.590588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.590588 (E_RNA) where: Base-Base interactions energy: -222.548 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.405 local terms energy: -104.636984 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -28.942 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -306.569319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.569319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.569319 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.425 local terms energy: -101.828200 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -274.679681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679681 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.036 local terms energy: -97.971848 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -299.739820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.739820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739820 (E_RNA) where: Base-Base interactions energy: -196.729 where: short stacking energy: -86.948 Base-Backbone interact. energy: -1.452 local terms energy: -101.558712 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -273.575591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.575591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.575591 (E_RNA) where: Base-Base interactions energy: -186.412 where: short stacking energy: -88.610 Base-Backbone interact. energy: 0.283 local terms energy: -87.447297 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -210.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.339519 (E_RNA) where: Base-Base interactions energy: -133.369 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.473 local terms energy: -76.497671 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -121.224830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.224830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.224830 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.060 local terms energy: -68.095485 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -215.330000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.330000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.330000 (E_RNA) where: Base-Base interactions energy: -139.793 where: short stacking energy: -63.877 Base-Backbone interact. energy: 0.804 local terms energy: -76.340840 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -106.053275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.053275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.053275 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -30.864 Base-Backbone interact. energy: -0.550 local terms energy: -62.283367 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -320.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461177 (E_RNA) where: Base-Base interactions energy: -217.799 where: short stacking energy: -90.334 Base-Backbone interact. energy: -0.229 local terms energy: -102.433289 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -26.822 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -324.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735113 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -98.451 Base-Backbone interact. energy: -1.006 local terms energy: -103.192823 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.762 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: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -282.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.107771 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.001 local terms energy: -98.012748 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -323.828526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.828526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.828526 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -98.930 Base-Backbone interact. energy: -1.752 local terms energy: -104.710453 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.564 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -288.826018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.826018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.826018 (E_RNA) where: Base-Base interactions energy: -194.142 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.001 local terms energy: -94.682494 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -271.464076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.464076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464076 (E_RNA) where: Base-Base interactions energy: -180.176 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.772 local terms energy: -90.515515 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -230.279449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.279449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.279449 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.020 local terms energy: -76.530676 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.437 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -111.453095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.453095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.453095 (E_RNA) where: Base-Base interactions energy: -54.085 where: short stacking energy: -38.880 Base-Backbone interact. energy: 0.118 local terms energy: -57.486099 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -194.260519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.260519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.260519 (E_RNA) where: Base-Base interactions energy: -116.981 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.813 local terms energy: -76.466861 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -11.182 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -105.927811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.927811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.927811 (E_RNA) where: Base-Base interactions energy: -49.263 where: short stacking energy: -24.194 Base-Backbone interact. energy: 1.087 local terms energy: -57.752020 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -7.510 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -327.506437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.506437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506437 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.146 local terms energy: -103.052457 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -322.693040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693040 (E_RNA) where: Base-Base interactions energy: -217.215 where: short stacking energy: -96.925 Base-Backbone interact. energy: -0.154 local terms energy: -105.323730 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -26.024 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -317.599085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.599085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.599085 (E_RNA) where: Base-Base interactions energy: -216.751 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.137 local terms energy: -100.711455 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -295.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385383 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -90.223 Base-Backbone interact. energy: -0.290 local terms energy: -94.461138 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -255.770111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.770111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.770111 (E_RNA) where: Base-Base interactions energy: -174.152 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.625 local terms energy: -80.993647 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -284.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400723 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.545 local terms energy: -87.245594 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -247.956679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.956679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.956679 (E_RNA) where: Base-Base interactions energy: -161.915 where: short stacking energy: -72.516 Base-Backbone interact. energy: -1.363 local terms energy: -84.678210 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -20.193 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -237.727766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.727766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.727766 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.063 local terms energy: -77.516392 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.616 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -107.265326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.265326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.265326 (E_RNA) where: Base-Base interactions energy: -50.431 where: short stacking energy: -24.803 Base-Backbone interact. energy: -1.180 local terms energy: -55.653899 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -92.879910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879910 (E_RNA) where: Base-Base interactions energy: -28.647 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.165 local terms energy: -64.067945 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 0.810 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -327.430716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.430716 (E_RNA) where: Base-Base interactions energy: -218.632 where: short stacking energy: -98.301 Base-Backbone interact. energy: -3.102 local terms energy: -105.696406 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -317.061214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.061214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.061214 (E_RNA) where: Base-Base interactions energy: -217.750 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.208 local terms energy: -98.103506 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -314.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646195 (E_RNA) where: Base-Base interactions energy: -212.878 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.267 local terms energy: -101.501405 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -309.031169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.031169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.031169 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.511 local terms energy: -104.399357 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -12.611 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: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -276.707951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.707951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.707951 (E_RNA) where: Base-Base interactions energy: -191.189 where: short stacking energy: -75.751 Base-Backbone interact. energy: -0.834 local terms energy: -84.684514 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -245.567427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.567427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567427 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.124 local terms energy: -82.752304 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -20.733 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -253.735586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.735586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.735586 (E_RNA) where: Base-Base interactions energy: -175.910 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.186 local terms energy: -77.639338 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -21.505 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: 206 Temperature: 1.250000 Total energy: -266.369316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.369316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.369316 (E_RNA) where: Base-Base interactions energy: -172.947 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.099 local terms energy: -93.323271 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -95.190379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.190379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.190379 (E_RNA) where: Base-Base interactions energy: -30.168 where: short stacking energy: -30.398 Base-Backbone interact. energy: 0.016 local terms energy: -65.038424 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -101.377173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.377173 (E_RNA) where: Base-Base interactions energy: -38.441 where: short stacking energy: -36.052 Base-Backbone interact. energy: 4.885 local terms energy: -67.821641 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -330.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921921 (E_RNA) where: Base-Base interactions energy: -219.522 where: short stacking energy: -103.407 Base-Backbone interact. energy: -1.711 local terms energy: -109.688805 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.713 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -317.581598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.581598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.581598 (E_RNA) where: Base-Base interactions energy: -213.257 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.108 local terms energy: -104.216769 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -28.156 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -314.255399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255399 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -94.121 Base-Backbone interact. energy: -1.591 local terms energy: -103.524269 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -287.874886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.874886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.874886 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -79.414 Base-Backbone interact. energy: -1.681 local terms energy: -91.390391 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -295.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524103 (E_RNA) where: Base-Base interactions energy: -194.060 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.003 local terms energy: -101.461676 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.182 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -236.101306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.101306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.101306 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.624 local terms energy: -82.549993 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -206.693769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.693769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693769 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.192 local terms energy: -78.127342 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -242.619635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.619635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.619635 (E_RNA) where: Base-Base interactions energy: -157.556 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.272 local terms energy: -84.791368 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -11.301 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -104.764904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.764904 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.091 local terms energy: -67.781626 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -93.329926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.329926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.329926 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.314 local terms energy: -52.837385 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -321.112835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.112835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.112835 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.028 local terms energy: -107.941523 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -331.484731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.484731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484731 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -103.577 Base-Backbone interact. energy: 0.910 local terms energy: -105.027611 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -304.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.428588 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.922 local terms energy: -97.282973 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.202 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -296.321177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.321177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.321177 (E_RNA) where: Base-Base interactions energy: -200.973 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.025 local terms energy: -95.322376 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -298.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.736441 (E_RNA) where: Base-Base interactions energy: -203.909 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.330 local terms energy: -94.496717 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -272.500005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.500005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.500005 (E_RNA) where: Base-Base interactions energy: -183.082 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.712 local terms energy: -88.706335 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -257.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.205202 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -69.838 Base-Backbone interact. energy: -1.087 local terms energy: -89.558746 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.956 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -208.164477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.164477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.164477 (E_RNA) where: Base-Base interactions energy: -141.655 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.027 local terms energy: -66.482587 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -3.971 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -14.168 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -106.820746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820746 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.294 local terms energy: -61.427278 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -94.345097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.345097 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -31.732 Base-Backbone interact. energy: 0.404 local terms energy: -55.061096 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -324.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.256047 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.026 local terms energy: -102.552209 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -302.795073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.795073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.795073 (E_RNA) where: Base-Base interactions energy: -196.605 where: short stacking energy: -80.705 Base-Backbone interact. energy: -1.668 local terms energy: -104.522405 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -25.232 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -307.818813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.818813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.818813 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.381 local terms energy: -107.456638 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -304.976210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.976210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.976210 (E_RNA) where: Base-Base interactions energy: -202.179 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.532 local terms energy: -102.264822 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -294.859625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.859625 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.078 local terms energy: -93.173974 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -24.169 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: 209 Temperature: 1.150000 Total energy: -281.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.798305 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.008 local terms energy: -82.814886 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -26.573 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -244.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740706 (E_RNA) where: Base-Base interactions energy: -159.484 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.343 local terms energy: -84.913234 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -198.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305437 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -51.442 Base-Backbone interact. energy: 0.576 local terms energy: -72.596496 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -112.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.099216 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -22.318 Base-Backbone interact. energy: -1.027 local terms energy: -64.626493 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -100.236561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.236561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.236561 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -37.643 Base-Backbone interact. energy: 0.025 local terms energy: -62.546211 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -332.101709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.101709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.101709 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.416 local terms energy: -112.861695 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.676 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -293.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416989 (E_RNA) where: Base-Base interactions energy: -190.113 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.623 local terms energy: -102.680655 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -318.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.331993 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -97.868 Base-Backbone interact. energy: -1.200 local terms energy: -108.948453 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -312.496905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.496905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.496905 (E_RNA) where: Base-Base interactions energy: -212.339 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.017 local terms energy: -100.140955 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -17.508 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -291.265524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.265524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265524 (E_RNA) where: Base-Base interactions energy: -195.193 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.189 local terms energy: -95.883696 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -296.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161780 (E_RNA) where: Base-Base interactions energy: -209.330 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.295 local terms energy: -86.536715 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -253.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.681289 (E_RNA) where: Base-Base interactions energy: -172.780 where: short stacking energy: -70.192 Base-Backbone interact. energy: -1.075 local terms energy: -79.826105 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -21.032 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: 210 Temperature: 1.250000 Total energy: -234.377165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.377165 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.270 local terms energy: -78.742698 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -101.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.939748 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -29.876 Base-Backbone interact. energy: 0.190 local terms energy: -69.759256 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -90.798613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.798613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.798613 (E_RNA) where: Base-Base interactions energy: -30.328 where: short stacking energy: -21.299 Base-Backbone interact. energy: -0.315 local terms energy: -60.155385 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -329.713521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.713521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.713521 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.575 local terms energy: -108.560171 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -331.898632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898632 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.669 local terms energy: -114.126475 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -18.742 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -304.650308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.650308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.650308 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.244 local terms energy: -98.798562 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -306.233963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233963 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.433 local terms energy: -101.669792 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -299.718270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718270 (E_RNA) where: Base-Base interactions energy: -199.090 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.729 local terms energy: -99.899201 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -260.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.220217 (E_RNA) where: Base-Base interactions energy: -186.220 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.036 local terms energy: -73.963732 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -280.190872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.190872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.190872 (E_RNA) where: Base-Base interactions energy: -197.184 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.164 local terms energy: -82.842097 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -28.185 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: 211 Temperature: 1.250000 Total energy: -252.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.602865 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -67.907 Base-Backbone interact. energy: -1.109 local terms energy: -74.695246 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -20.929 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -102.314023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.314023 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -35.194 Base-Backbone interact. energy: -0.083 local terms energy: -66.019112 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -99.425410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.425410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.425410 (E_RNA) where: Base-Base interactions energy: -31.896 where: short stacking energy: -30.566 Base-Backbone interact. energy: 0.312 local terms energy: -67.841743 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -327.617639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.617639 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.908 local terms energy: -110.293354 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -28.328 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -330.558749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.558749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.558749 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.587 local terms energy: -108.405520 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -303.838396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.838396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.838396 (E_RNA) where: Base-Base interactions energy: -199.765 where: short stacking energy: -93.415 Base-Backbone interact. energy: -0.002 local terms energy: -104.071537 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.449 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -298.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741549 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -90.071 Base-Backbone interact. energy: -1.029 local terms energy: -100.091269 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.181 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -273.459151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.459151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459151 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.045 local terms energy: -100.507745 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -289.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.711787 (E_RNA) where: Base-Base interactions energy: -191.495 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.319 local terms energy: -97.898290 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -237.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.949835 (E_RNA) where: Base-Base interactions energy: -155.434 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.032 local terms energy: -82.483665 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -247.337130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.337130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.337130 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.286 local terms energy: -87.961693 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -104.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.759860 (E_RNA) where: Base-Base interactions energy: -49.100 where: short stacking energy: -43.468 Base-Backbone interact. energy: -0.487 local terms energy: -55.172485 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -88.937314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.937314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.937314 (E_RNA) where: Base-Base interactions energy: -30.010 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.793 local terms energy: -58.133554 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: 2.582 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -328.788705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.788705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.788705 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.149 local terms energy: -105.421613 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -30.865 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -315.453108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.453108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.453108 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -91.388 Base-Backbone interact. energy: 0.418 local terms energy: -104.923173 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.597 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -316.666912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666912 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -100.948 Base-Backbone interact. energy: -1.002 local terms energy: -110.151267 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -284.120399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.120399 (E_RNA) where: Base-Base interactions energy: -201.746 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.196 local terms energy: -82.178646 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -288.984751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984751 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.374 local terms energy: -90.282012 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -22.621 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -294.542951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.542951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.542951 (E_RNA) where: Base-Base interactions energy: -194.050 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.908 local terms energy: -99.585317 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -8.465 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -239.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.258453 (E_RNA) where: Base-Base interactions energy: -167.771 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.118 local terms energy: -71.369125 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -16.440 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -245.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.432709 (E_RNA) where: Base-Base interactions energy: -155.876 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.172 local terms energy: -89.384321 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -94.056235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056235 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.082 local terms energy: -59.259064 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.648 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -105.496648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.496648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.496648 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.354 local terms energy: -60.871587 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -324.939338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.939338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.939338 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.003 local terms energy: -109.521067 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -321.665960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.665960 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -98.784 Base-Backbone interact. energy: -0.911 local terms energy: -104.906175 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -28.834 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -313.763752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.763752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.763752 (E_RNA) where: Base-Base interactions energy: -213.350 where: short stacking energy: -99.062 Base-Backbone interact. energy: -0.064 local terms energy: -100.349422 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.645 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -281.925349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.925349 (E_RNA) where: Base-Base interactions energy: -191.299 where: short stacking energy: -78.212 Base-Backbone interact. energy: -0.132 local terms energy: -90.494660 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -305.652343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.652343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652343 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -92.059 Base-Backbone interact. energy: 1.649 local terms energy: -83.222632 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -265.184442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184442 (E_RNA) where: Base-Base interactions energy: -178.061 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.179 local terms energy: -86.944036 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -230.759476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.759476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.759476 (E_RNA) where: Base-Base interactions energy: -146.234 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.002 local terms energy: -84.522711 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.949 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: 214 Temperature: 1.250000 Total energy: -251.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.029063 (E_RNA) where: Base-Base interactions energy: -167.000 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.659 local terms energy: -83.370425 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -20.412 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -113.121443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.121443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.121443 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.197 local terms energy: -64.371798 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -101.963056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.963056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.963056 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.102 local terms energy: -65.853569 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -327.074677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.074677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.074677 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.114 local terms energy: -99.485050 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -322.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.747180 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.852 local terms energy: -100.828109 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -315.404970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404970 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.059 local terms energy: -105.038466 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.584 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: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -304.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343743 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -93.706 Base-Backbone interact. energy: 0.343 local terms energy: -91.286250 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -289.526324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.526324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.526324 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.980 local terms energy: -87.495255 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -20.897 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -257.298735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.298735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.298735 (E_RNA) where: Base-Base interactions energy: -175.635 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.189 local terms energy: -81.474749 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -254.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.487793 (E_RNA) where: Base-Base interactions energy: -162.985 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.950 local terms energy: -90.552598 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -248.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.171632 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -79.991 Base-Backbone interact. energy: -0.378 local terms energy: -77.667390 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -100.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369815 (E_RNA) where: Base-Base interactions energy: -39.692 where: short stacking energy: -26.191 Base-Backbone interact. energy: -1.182 local terms energy: -59.496204 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -95.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525222 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -29.028 Base-Backbone interact. energy: -0.281 local terms energy: -62.035317 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -328.147389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.147389 (E_RNA) where: Base-Base interactions energy: -222.824 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.096 local terms energy: -105.226752 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -321.499736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.499736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.499736 (E_RNA) where: Base-Base interactions energy: -220.539 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.562 local terms energy: -100.397918 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -15.940 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -304.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.429911 (E_RNA) where: Base-Base interactions energy: -206.873 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.079 local terms energy: -97.478109 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.960 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -294.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.369523 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.005 local terms energy: -100.811521 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -283.907081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.907081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.907081 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.176 local terms energy: -83.084516 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -21.372 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -287.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.846255 (E_RNA) where: Base-Base interactions energy: -195.351 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.509 local terms energy: -91.986024 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -10.414 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -228.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.682015 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.699 local terms energy: -80.911787 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -17.497 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: 216 Temperature: 1.250000 Total energy: -257.548608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.548608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.548608 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.042 local terms energy: -75.306668 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -19.552 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -96.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.305798 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.438 local terms energy: -62.658658 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -12.734 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -91.769827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.769827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.769827 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -30.482 Base-Backbone interact. energy: 0.981 local terms energy: -61.157239 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -337.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.229033 (E_RNA) where: Base-Base interactions energy: -220.996 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.018 local terms energy: -116.215337 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.050 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -314.681507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.681507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.681507 (E_RNA) where: Base-Base interactions energy: -211.750 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.575 local terms energy: -102.357276 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.663 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -306.992653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.992653 (E_RNA) where: Base-Base interactions energy: -199.690 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.267 local terms energy: -107.035845 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -295.931736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.931736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.931736 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.001 local terms energy: -98.874790 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -298.434844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.434844 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -90.786 Base-Backbone interact. energy: -1.096 local terms energy: -100.724604 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.263 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -244.234361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.234361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234361 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.196 local terms energy: -82.461112 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -274.223760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.223760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.223760 (E_RNA) where: Base-Base interactions energy: -190.268 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.164 local terms energy: -83.790941 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -251.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.139078 (E_RNA) where: Base-Base interactions energy: -170.016 where: short stacking energy: -63.572 Base-Backbone interact. energy: -0.437 local terms energy: -80.685839 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -115.629348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.629348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.629348 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -43.448 Base-Backbone interact. energy: -0.754 local terms energy: -59.412498 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.488238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.488238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.488238 (E_RNA) where: Base-Base interactions energy: -29.891 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.269 local terms energy: -65.327598 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.851 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -336.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143864 (E_RNA) where: Base-Base interactions energy: -229.405 where: short stacking energy: -95.217 Base-Backbone interact. energy: -0.005 local terms energy: -106.734111 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -11.495 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -318.049692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.049692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.049692 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.009 local terms energy: -103.540085 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -299.425573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.425573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.425573 (E_RNA) where: Base-Base interactions energy: -201.770 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.641 local terms energy: -97.013699 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -313.799665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.799665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.799665 (E_RNA) where: Base-Base interactions energy: -210.468 where: short stacking energy: -97.170 Base-Backbone interact. energy: -0.007 local terms energy: -103.325300 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -313.190437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.190437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.190437 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.757 local terms energy: -105.677702 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -225.767568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.767568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767568 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.017 local terms energy: -76.138366 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -280.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.084566 (E_RNA) where: Base-Base interactions energy: -187.536 where: short stacking energy: -83.770 Base-Backbone interact. energy: -0.449 local terms energy: -92.099506 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -237.397798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.397798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.397798 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.067 local terms energy: -81.720715 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -106.899519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899519 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -31.240 Base-Backbone interact. energy: -1.604 local terms energy: -67.767592 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -103.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.187194 (E_RNA) where: Base-Base interactions energy: -32.151 where: short stacking energy: -30.073 Base-Backbone interact. energy: -1.473 local terms energy: -69.563317 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -7.067 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -329.227300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227300 (E_RNA) where: Base-Base interactions energy: -226.777 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.014 local terms energy: -102.435927 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -328.360095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.360095 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.276 local terms energy: -105.848204 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -30.547 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -299.089838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089838 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.080 local terms energy: -94.202059 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.129 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -306.110842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.110842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.110842 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.308 local terms energy: -95.642944 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -293.240030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240030 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.017 local terms energy: -91.964324 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -277.204839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.204839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.204839 (E_RNA) where: Base-Base interactions energy: -190.186 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.013 local terms energy: -87.005872 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -217.679890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.679890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679890 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -54.217 Base-Backbone interact. energy: -1.675 local terms energy: -78.760947 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -191.472057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.472057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.472057 (E_RNA) where: Base-Base interactions energy: -123.312 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.174 local terms energy: -68.333980 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -104.562772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.562772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.562772 (E_RNA) where: Base-Base interactions energy: -39.709 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.368 local terms energy: -64.485992 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -13.602 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -93.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.764299 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -33.464 Base-Backbone interact. energy: 0.254 local terms energy: -57.683406 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -2.723 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -325.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859289 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -100.972 Base-Backbone interact. energy: -2.462 local terms energy: -108.949861 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -307.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.207391 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.019 local terms energy: -102.785312 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -25.829 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -299.527819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.527819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.527819 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -85.703 Base-Backbone interact. energy: -0.223 local terms energy: -98.400053 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -25.733 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -303.907438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.907438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907438 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.939 local terms energy: -100.681875 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -28.596 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -308.586013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.586013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.586013 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.028 local terms energy: -107.208668 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -26.468 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -271.347029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.347029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.347029 (E_RNA) where: Base-Base interactions energy: -182.007 where: short stacking energy: -79.054 Base-Backbone interact. energy: 1.820 local terms energy: -91.159471 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -23.919 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -257.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270306 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.398 local terms energy: -75.588500 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -218.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.671084 (E_RNA) where: Base-Base interactions energy: -135.208 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.597 local terms energy: -82.867055 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.637 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: 220 Temperature: 1.300000 Total energy: -108.252700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.252700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.252700 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.305 local terms energy: -67.194016 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -8.870 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -133.263691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.263691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.263691 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.412 local terms energy: -75.287742 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -328.925938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.925938 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.087 local terms energy: -98.714234 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -299.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089799 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.698 local terms energy: -91.913530 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -305.523721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.523721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523721 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -89.085 Base-Backbone interact. energy: -1.112 local terms energy: -97.517764 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -294.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415843 (E_RNA) where: Base-Base interactions energy: -206.658 where: short stacking energy: -91.566 Base-Backbone interact. energy: 0.508 local terms energy: -88.265774 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -295.455064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.455064 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.088 local terms energy: -88.010635 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -26.944 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -264.178928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.178928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.178928 (E_RNA) where: Base-Base interactions energy: -178.830 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.007 local terms energy: -85.341894 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -253.938835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.938835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.938835 (E_RNA) where: Base-Base interactions energy: -178.549 where: short stacking energy: -72.070 Base-Backbone interact. energy: 2.571 local terms energy: -77.961022 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -19.183 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -193.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774790 (E_RNA) where: Base-Base interactions energy: -122.039 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.096 local terms energy: -71.639606 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -134.699540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.699540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.699540 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -36.329 Base-Backbone interact. energy: -0.744 local terms energy: -62.105024 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -95.059987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.059987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.059987 (E_RNA) where: Base-Base interactions energy: -33.425 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.378 local terms energy: -61.256585 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -327.855311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.855311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.855311 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -100.907 Base-Backbone interact. energy: -0.003 local terms energy: -105.930231 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -299.128052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128052 (E_RNA) where: Base-Base interactions energy: -197.619 where: short stacking energy: -83.969 Base-Backbone interact. energy: 0.374 local terms energy: -101.882904 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -310.702111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.702111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.702111 (E_RNA) where: Base-Base interactions energy: -207.392 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.329 local terms energy: -102.980594 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -308.983296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.983296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.983296 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.090 local terms energy: -101.532892 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -308.888515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.888515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.888515 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -94.215 Base-Backbone interact. energy: -1.926 local terms energy: -106.092756 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -28.461 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: 222 Temperature: 1.150000 Total energy: -259.088382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.088382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088382 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -76.315 Base-Backbone interact. energy: -1.162 local terms energy: -72.359996 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -235.249371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.249371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.249371 (E_RNA) where: Base-Base interactions energy: -148.906 where: short stacking energy: -61.214 Base-Backbone interact. energy: 0.194 local terms energy: -86.537098 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -184.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.385117 (E_RNA) where: Base-Base interactions energy: -109.699 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.300 local terms energy: -74.385859 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -148.686124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.686124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.686124 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -40.821 Base-Backbone interact. energy: -0.279 local terms energy: -67.562337 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -7.399 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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -110.796275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.796275 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -38.687 Base-Backbone interact. energy: 0.012 local terms energy: -65.550629 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -325.979481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979481 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -96.707 Base-Backbone interact. energy: 1.212 local terms energy: -107.497793 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.605 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -319.000416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.000416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.000416 (E_RNA) where: Base-Base interactions energy: -211.446 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.046 local terms energy: -107.508703 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -290.510383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.510383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.510383 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.362 local terms energy: -93.991667 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -298.076560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.076560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.076560 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.013 local terms energy: -96.855315 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -300.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.470335 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -90.937 Base-Backbone interact. energy: 0.032 local terms energy: -100.626625 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -28.228 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -232.062773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062773 (E_RNA) where: Base-Base interactions energy: -157.797 where: short stacking energy: -63.239 Base-Backbone interact. energy: 0.021 local terms energy: -74.287229 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -267.420319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.420319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.420319 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.342 local terms energy: -80.818917 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -187.245074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.245074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.245074 (E_RNA) where: Base-Base interactions energy: -119.451 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.220 local terms energy: -67.574486 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -106.057607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057607 (E_RNA) where: Base-Base interactions energy: -45.442 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.238 local terms energy: -60.376774 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -102.205396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.205396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.205396 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.629 local terms energy: -66.998013 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -328.884243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884243 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -101.699 Base-Backbone interact. energy: 0.128 local terms energy: -111.535747 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -313.625861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.625861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.625861 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.981 local terms energy: -99.817358 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -307.061392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.061392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.061392 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -92.379 Base-Backbone interact. energy: -1.479 local terms energy: -99.115151 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -26.510 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -274.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227154 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -75.106 Base-Backbone interact. energy: -1.194 local terms energy: -88.992385 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.758 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -298.767463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767463 (E_RNA) where: Base-Base interactions energy: -197.788 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.004 local terms energy: -100.975131 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -243.620074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620074 (E_RNA) where: Base-Base interactions energy: -154.303 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.911 local terms energy: -88.406105 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -265.176650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.176650 (E_RNA) where: Base-Base interactions energy: -179.115 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.333 local terms energy: -85.728538 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -24.022 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -226.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.126447 (E_RNA) where: Base-Base interactions energy: -136.503 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.341 local terms energy: -89.282558 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -100.876882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.876882 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.215 local terms energy: -56.972876 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -105.257156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.257156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257156 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -35.908 Base-Backbone interact. energy: 0.339 local terms energy: -66.426154 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -323.062147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062147 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.003 local terms energy: -105.394701 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -28.927 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -310.392565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.392565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.392565 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.605 local terms energy: -94.653410 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -304.867866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.867866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.867866 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.370 local terms energy: -96.657312 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -294.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932019 (E_RNA) where: Base-Base interactions energy: -197.323 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.343 local terms energy: -97.265483 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -26.346 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -265.548585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.548585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.548585 (E_RNA) where: Base-Base interactions energy: -174.466 where: short stacking energy: -81.450 Base-Backbone interact. energy: 0.861 local terms energy: -91.943538 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.094 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: 225 Temperature: 1.150000 Total energy: -260.173581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.173581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.173581 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.029 local terms energy: -89.688541 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -230.395713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.395713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.395713 (E_RNA) where: Base-Base interactions energy: -146.292 where: short stacking energy: -58.023 Base-Backbone interact. energy: -0.516 local terms energy: -83.587821 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -203.026244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.026244 (E_RNA) where: Base-Base interactions energy: -118.046 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.341 local terms energy: -84.638538 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -111.032877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032877 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -26.786 Base-Backbone interact. energy: -0.552 local terms energy: -69.597660 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -7.046 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -105.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198044 (E_RNA) where: Base-Base interactions energy: -41.514 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.084 local terms energy: -63.599515 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -322.678726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678726 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.000 local terms energy: -106.003350 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.358 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -315.521663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521663 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.359 local terms energy: -106.929071 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -316.226958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.226958 (E_RNA) where: Base-Base interactions energy: -213.404 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.157 local terms energy: -102.666370 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -303.501343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501343 (E_RNA) where: Base-Base interactions energy: -202.020 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.632 local terms energy: -100.849313 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -25.604 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -259.610491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.610491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610491 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.013 local terms energy: -87.237088 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -279.168054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.168054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.168054 (E_RNA) where: Base-Base interactions energy: -193.320 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.654 local terms energy: -85.193438 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -203.055945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.055945 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.411 local terms energy: -72.082192 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -197.132776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.132776 (E_RNA) where: Base-Base interactions energy: -116.949 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.458 local terms energy: -79.725575 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -103.759841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.759841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.759841 (E_RNA) where: Base-Base interactions energy: -24.213 where: short stacking energy: -20.049 Base-Backbone interact. energy: -0.136 local terms energy: -79.411580 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -109.209441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.209441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.209441 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -21.665 Base-Backbone interact. energy: -1.242 local terms energy: -54.126780 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -324.503868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503868 (E_RNA) where: Base-Base interactions energy: -215.543 where: short stacking energy: -92.217 Base-Backbone interact. energy: -0.161 local terms energy: -108.799595 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -28.185 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -322.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025321 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.482 local terms energy: -102.900002 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -311.616119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.616119 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.529 local terms energy: -101.211937 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -302.161196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.161196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.161196 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -98.123 Base-Backbone interact. energy: 0.907 local terms energy: -90.935707 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -25.960 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: 227 Temperature: 1.100000 Total energy: -269.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.808719 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -68.379 Base-Backbone interact. energy: -0.331 local terms energy: -93.042044 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -259.981651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.981651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.981651 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.117 local terms energy: -90.144999 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -225.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845190 (E_RNA) where: Base-Base interactions energy: -151.982 where: short stacking energy: -69.575 Base-Backbone interact. energy: 0.026 local terms energy: -73.888519 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -196.851919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.851919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.851919 (E_RNA) where: Base-Base interactions energy: -121.326 where: short stacking energy: -60.235 Base-Backbone interact. energy: -0.083 local terms energy: -75.442548 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -98.703247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.703247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703247 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -38.948 Base-Backbone interact. energy: 0.032 local terms energy: -56.902526 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: 0.165 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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -97.642268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.642268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.642268 (E_RNA) where: Base-Base interactions energy: -41.423 where: short stacking energy: -32.656 Base-Backbone interact. energy: -1.350 local terms energy: -54.868907 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -1.450 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -325.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.964208 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.002 local terms energy: -104.446518 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -323.697790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.697790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.697790 (E_RNA) where: Base-Base interactions energy: -217.868 where: short stacking energy: -99.104 Base-Backbone interact. energy: -1.441 local terms energy: -104.388834 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -309.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.394028 (E_RNA) where: Base-Base interactions energy: -208.294 where: short stacking energy: -95.317 Base-Backbone interact. energy: -1.224 local terms energy: -99.875147 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -308.683590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.683590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683590 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.217 local terms energy: -104.264079 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -26.069 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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -264.359399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.359399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.359399 (E_RNA) where: Base-Base interactions energy: -169.157 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.164 local terms energy: -95.038653 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -257.329233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.329233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.329233 (E_RNA) where: Base-Base interactions energy: -175.384 where: short stacking energy: -79.397 Base-Backbone interact. energy: -0.255 local terms energy: -81.690402 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -19.179 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -283.673505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.673505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.673505 (E_RNA) where: Base-Base interactions energy: -192.196 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.055 local terms energy: -91.422605 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -201.828788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.828788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.828788 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.546 local terms energy: -67.616676 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -16.340 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -106.222478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.222478 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.488 local terms energy: -62.119439 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -102.820569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.820569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.820569 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -34.369 Base-Backbone interact. energy: 2.103 local terms energy: -64.213938 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -329.588671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.588671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588671 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.787 local terms energy: -108.261890 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -329.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.329118 (E_RNA) where: Base-Base interactions energy: -214.524 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.252 local terms energy: -114.552526 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -16.811 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -315.070024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.070024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.070024 (E_RNA) where: Base-Base interactions energy: -213.133 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.015 local terms energy: -101.921340 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.986 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -314.363394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.363394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.363394 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -88.962 Base-Backbone interact. energy: -1.467 local terms energy: -103.954258 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -266.431019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431019 (E_RNA) where: Base-Base interactions energy: -185.721 where: short stacking energy: -76.538 Base-Backbone interact. energy: 0.550 local terms energy: -81.259531 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -241.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.173910 (E_RNA) where: Base-Base interactions energy: -158.849 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.670 local terms energy: -81.655124 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -243.755611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.755611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.755611 (E_RNA) where: Base-Base interactions energy: -158.608 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.609 local terms energy: -84.538185 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -219.281177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.281177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.281177 (E_RNA) where: Base-Base interactions energy: -135.443 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.138 local terms energy: -83.700039 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -16.137 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -105.923737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923737 (E_RNA) where: Base-Base interactions energy: -37.504 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.596 local terms energy: -67.823545 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -0.233 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -87.809744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.809744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.809744 (E_RNA) where: Base-Base interactions energy: -24.886 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.738 local terms energy: -62.185589 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -11.940 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -329.595869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595869 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.005 local terms energy: -113.521372 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.941 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -319.984340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.984340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.984340 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -96.931 Base-Backbone interact. energy: 0.574 local terms energy: -110.446396 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -17.985 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -298.084828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.084828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.084828 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.986 local terms energy: -94.916216 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -310.886808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.886808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.886808 (E_RNA) where: Base-Base interactions energy: -210.681 where: short stacking energy: -88.743 Base-Backbone interact. energy: -0.111 local terms energy: -100.094821 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.095 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -277.889053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889053 (E_RNA) where: Base-Base interactions energy: -193.765 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.895 local terms energy: -83.228243 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -23.088 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: 230 Temperature: 1.150000 Total energy: -248.327778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.327778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.327778 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -68.142 Base-Backbone interact. energy: -0.123 local terms energy: -94.638049 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -252.598197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.598197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.598197 (E_RNA) where: Base-Base interactions energy: -178.063 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.598 local terms energy: -73.938059 where: bonds (distance) C4'-P energy: -3.389 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -18.000 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: 230 Temperature: 1.250000 Total energy: -247.107821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.107821 (E_RNA) where: Base-Base interactions energy: -173.812 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.733 local terms energy: -72.563376 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -14.020 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -113.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626712 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.210 local terms energy: -74.275980 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -7.500 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -95.822416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.822416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.822416 (E_RNA) where: Base-Base interactions energy: -30.212 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.147 local terms energy: -65.462559 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -328.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.063180 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -97.665 Base-Backbone interact. energy: -1.849 local terms energy: -110.785756 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -321.244620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.244620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244620 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -97.364 Base-Backbone interact. energy: -1.117 local terms energy: -103.483333 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -318.309169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.309169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.309169 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.935 local terms energy: -104.064161 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -28.125 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -293.002931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.002931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.002931 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -76.890 Base-Backbone interact. energy: -0.503 local terms energy: -92.361410 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -20.792 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -300.843608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.843608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.843608 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.004 local terms energy: -100.360096 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -26.212 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -283.958635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.958635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.958635 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.379 local terms energy: -76.269123 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -241.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.700855 (E_RNA) where: Base-Base interactions energy: -165.621 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.134 local terms energy: -75.945775 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -203.793224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.793224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.793224 (E_RNA) where: Base-Base interactions energy: -123.659 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.205 local terms energy: -79.928692 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -13.582 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -110.920364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.920364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.920364 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.490 local terms energy: -71.370864 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -99.547869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.547869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547869 (E_RNA) where: Base-Base interactions energy: -35.924 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.268 local terms energy: -63.355986 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -8.032 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -327.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.420254 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.098 local terms energy: -107.589617 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -28.769 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: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -322.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.873601 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -98.580 Base-Backbone interact. energy: -2.042 local terms energy: -106.450733 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -296.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.504027 (E_RNA) where: Base-Base interactions energy: -199.897 where: short stacking energy: -88.494 Base-Backbone interact. energy: 0.314 local terms energy: -96.921542 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -282.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281949 (E_RNA) where: Base-Base interactions energy: -193.633 where: short stacking energy: -66.816 Base-Backbone interact. energy: -1.184 local terms energy: -87.464810 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -290.801044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.801044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.801044 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.259 local terms energy: -90.686906 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.687 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -267.542380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.542380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.542380 (E_RNA) where: Base-Base interactions energy: -180.334 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.405 local terms energy: -86.802833 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -266.534562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.534562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.534562 (E_RNA) where: Base-Base interactions energy: -179.798 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.968 local terms energy: -85.768673 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -226.353585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353585 (E_RNA) where: Base-Base interactions energy: -146.439 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.616 local terms energy: -79.298982 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.613 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -108.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717748 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.056 local terms energy: -63.762368 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -97.804571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.804571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.804571 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -29.713 Base-Backbone interact. energy: 0.373 local terms energy: -45.430377 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -319.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499000 (E_RNA) where: Base-Base interactions energy: -210.583 where: short stacking energy: -105.404 Base-Backbone interact. energy: -1.118 local terms energy: -107.797954 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -323.746499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.746499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.746499 (E_RNA) where: Base-Base interactions energy: -222.587 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.005 local terms energy: -101.154664 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.140 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: 233 Temperature: 1.000000 Total energy: -318.557406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.557406 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.818 local terms energy: -103.951842 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -297.864117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.864117 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.025 local terms energy: -94.644746 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -26.495 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -279.496119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.496119 (E_RNA) where: Base-Base interactions energy: -190.343 where: short stacking energy: -82.652 Base-Backbone interact. energy: -0.007 local terms energy: -89.146274 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -243.092324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.092324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.092324 (E_RNA) where: Base-Base interactions energy: -167.781 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.151 local terms energy: -75.159934 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -17.040 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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -253.545022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.545022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.545022 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.025 local terms energy: -91.716074 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -232.276898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.276898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.276898 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.021 local terms energy: -80.837528 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -18.100 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -100.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536269 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.192 local terms energy: -64.033504 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -107.206265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.206265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206265 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -42.066 Base-Backbone interact. energy: 1.100 local terms energy: -62.650774 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -1.505 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -329.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.268302 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.042 local terms energy: -103.573268 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -319.984546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.984546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.984546 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.677 local terms energy: -102.421634 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -322.449359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.449359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.449359 (E_RNA) where: Base-Base interactions energy: -230.034 where: short stacking energy: -104.055 Base-Backbone interact. energy: -0.458 local terms energy: -91.957640 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -307.927536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.927536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.927536 (E_RNA) where: Base-Base interactions energy: -206.591 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.076 local terms energy: -101.261178 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -262.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.935626 (E_RNA) where: Base-Base interactions energy: -175.608 where: short stacking energy: -75.293 Base-Backbone interact. energy: -1.438 local terms energy: -85.889576 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -278.189530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.189530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.189530 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.597 local terms energy: -89.619498 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -24.540 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -250.604398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.604398 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.087 local terms energy: -89.180476 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -15.030 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -238.558382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558382 (E_RNA) where: Base-Base interactions energy: -154.768 where: short stacking energy: -68.786 Base-Backbone interact. energy: 0.128 local terms energy: -83.918419 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -104.990014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.990014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990014 (E_RNA) where: Base-Base interactions energy: -43.100 where: short stacking energy: -42.799 Base-Backbone interact. energy: 0.211 local terms energy: -62.100749 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -96.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.223026 (E_RNA) where: Base-Base interactions energy: -40.799 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.246 local terms energy: -55.177351 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -328.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.020583 (E_RNA) where: Base-Base interactions energy: -218.809 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.181 local terms energy: -109.030720 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -318.479784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479784 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.249 local terms energy: -102.429995 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -318.268621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.268621 (E_RNA) where: Base-Base interactions energy: -219.640 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.234 local terms energy: -98.394355 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -283.849358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.849358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.849358 (E_RNA) where: Base-Base interactions energy: -186.788 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.182 local terms energy: -96.878702 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -292.310904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.310904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.310904 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.190 local terms energy: -91.595490 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -13.288 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -241.267737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.267737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.267737 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -64.613 Base-Backbone interact. energy: 0.106 local terms energy: -81.985924 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -227.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853649 (E_RNA) where: Base-Base interactions energy: -150.811 where: short stacking energy: -67.587 Base-Backbone interact. energy: -1.194 local terms energy: -75.849191 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -14.706 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -211.475776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.475776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.475776 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -58.727 Base-Backbone interact. energy: -0.158 local terms energy: -83.365211 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -19.582 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -100.423958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.423958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423958 (E_RNA) where: Base-Base interactions energy: -41.794 where: short stacking energy: -32.874 Base-Backbone interact. energy: -0.150 local terms energy: -58.480335 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -97.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.785355 (E_RNA) where: Base-Base interactions energy: -35.659 where: short stacking energy: -33.028 Base-Backbone interact. energy: -0.186 local terms energy: -61.940741 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -5.953 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -324.769943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.769943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.769943 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.065 local terms energy: -107.599617 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -312.221052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.221052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.221052 (E_RNA) where: Base-Base interactions energy: -208.562 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.573 local terms energy: -103.085786 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -28.124 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -318.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.601006 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.231 local terms energy: -99.641982 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -265.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.594363 (E_RNA) where: Base-Base interactions energy: -176.563 where: short stacking energy: -63.864 Base-Backbone interact. energy: 0.576 local terms energy: -89.607003 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -289.637430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.637430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.637430 (E_RNA) where: Base-Base interactions energy: -191.468 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.018 local terms energy: -98.151266 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -28.179 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -246.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.486887 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -71.703 Base-Backbone interact. energy: 1.862 local terms energy: -91.905822 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -245.765821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.765821 (E_RNA) where: Base-Base interactions energy: -165.272 where: short stacking energy: -65.884 Base-Backbone interact. energy: -1.405 local terms energy: -79.089502 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.231 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -197.621580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621580 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -55.963 Base-Backbone interact. energy: -0.406 local terms energy: -72.324281 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -11.621 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -139.834521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.834521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.834521 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.173 local terms energy: -68.030597 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -100.316307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.316307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.316307 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.017 local terms energy: -60.178083 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -5.668 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -327.756686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756686 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.068 local terms energy: -110.337414 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.679 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -331.181687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.181687 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.305 local terms energy: -106.666721 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -307.680354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.680354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.680354 (E_RNA) where: Base-Base interactions energy: -202.357 where: short stacking energy: -87.156 Base-Backbone interact. energy: -1.660 local terms energy: -103.663107 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -306.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.928433 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.012 local terms energy: -92.446978 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -281.630650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.630650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.630650 (E_RNA) where: Base-Base interactions energy: -188.819 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.744 local terms energy: -92.067629 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -21.286 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -273.138855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138855 (E_RNA) where: Base-Base interactions energy: -188.671 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.136 local terms energy: -84.332268 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -26.540 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -238.114314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.114314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.114314 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.058 local terms energy: -82.254896 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -17.971 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -154.695766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.695766 (E_RNA) where: Base-Base interactions energy: -90.195 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.488 local terms energy: -64.012212 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -6.443 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -210.118434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118434 (E_RNA) where: Base-Base interactions energy: -137.032 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.445 local terms energy: -72.641423 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -98.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.459871 (E_RNA) where: Base-Base interactions energy: -36.690 where: short stacking energy: -32.592 Base-Backbone interact. energy: 0.640 local terms energy: -62.409580 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -2.606 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -328.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.341391 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.952 local terms energy: -111.975465 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -322.929730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.929730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.929730 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.861 local terms energy: -105.946536 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -31.048 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -316.029967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.029967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.029967 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.643 local terms energy: -99.109778 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.702 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -319.051607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.051607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.051607 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -96.208 Base-Backbone interact. energy: -1.347 local terms energy: -100.771203 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -284.403977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.403977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.403977 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.003 local terms energy: -97.081537 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.505 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: 238 Temperature: 1.150000 Total energy: -251.241491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241491 (E_RNA) where: Base-Base interactions energy: -163.534 where: short stacking energy: -73.942 Base-Backbone interact. energy: -0.034 local terms energy: -87.673941 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -265.507053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.507053 (E_RNA) where: Base-Base interactions energy: -175.951 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.663 local terms energy: -88.892914 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -21.735 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -189.871266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.871266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.871266 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -63.503 Base-Backbone interact. energy: -1.058 local terms energy: -63.848834 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -234.337326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337326 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.194 local terms energy: -71.793677 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -104.823132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.823132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.823132 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -36.613 Base-Backbone interact. energy: -0.078 local terms energy: -61.533045 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -329.352514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.352514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.352514 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.017 local terms energy: -109.025817 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -330.510490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.510490 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.107 local terms energy: -108.420594 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -318.770938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.770938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.770938 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -98.198 Base-Backbone interact. energy: -1.988 local terms energy: -104.488974 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -314.918144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.918144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.918144 (E_RNA) where: Base-Base interactions energy: -213.204 where: short stacking energy: -97.522 Base-Backbone interact. energy: -1.589 local terms energy: -100.125038 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -277.068163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.068163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.068163 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.482 local terms energy: -89.881052 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -279.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.644767 (E_RNA) where: Base-Base interactions energy: -187.508 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.140 local terms energy: -91.996579 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -254.210123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.210123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210123 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -64.051 Base-Backbone interact. energy: -0.267 local terms energy: -84.480704 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -202.066862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.066862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.066862 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -66.540 Base-Backbone interact. energy: 0.168 local terms energy: -65.705726 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -191.444858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.444858 (E_RNA) where: Base-Base interactions energy: -121.618 where: short stacking energy: -44.761 Base-Backbone interact. energy: 0.136 local terms energy: -69.962646 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -9.390 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -90.390494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.390494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.390494 (E_RNA) where: Base-Base interactions energy: -30.842 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.190 local terms energy: -59.358274 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -327.596089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.596089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596089 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.923 local terms energy: -103.613411 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -321.024698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.024698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.024698 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.011 local terms energy: -107.971214 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.741 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -320.817553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817553 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -99.670 Base-Backbone interact. energy: 0.818 local terms energy: -109.647359 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -291.289134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.289134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.289134 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.741 local terms energy: -95.679718 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -30.089 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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -284.947483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947483 (E_RNA) where: Base-Base interactions energy: -199.704 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.004 local terms energy: -85.239515 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.902 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -282.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037262 (E_RNA) where: Base-Base interactions energy: -185.416 where: short stacking energy: -80.954 Base-Backbone interact. energy: -1.008 local terms energy: -95.613079 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -247.546340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.546340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.546340 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.467 local terms energy: -88.238042 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -262.082968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082968 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.281 local terms energy: -82.449782 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -108.262702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262702 (E_RNA) where: Base-Base interactions energy: -41.104 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.175 local terms energy: -66.983919 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -183.984286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.984286 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.729 local terms energy: -66.817777 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -317.168565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.168565 (E_RNA) where: Base-Base interactions energy: -210.144 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.046 local terms energy: -106.978904 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -311.482663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.482663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.482663 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.301 local terms energy: -98.767468 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -317.840210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.840210 (E_RNA) where: Base-Base interactions energy: -213.853 where: short stacking energy: -93.676 Base-Backbone interact. energy: 0.090 local terms energy: -104.077029 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -282.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.635667 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.771 local terms energy: -87.301513 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -283.258207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.258207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.258207 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -82.097 Base-Backbone interact. energy: -1.332 local terms energy: -84.192581 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -246.985565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.985565 (E_RNA) where: Base-Base interactions energy: -171.541 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.148 local terms energy: -75.296141 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -271.296165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.296165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.296165 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -81.800 Base-Backbone interact. energy: -0.031 local terms energy: -91.518828 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -259.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027583 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.661 local terms energy: -81.668581 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -105.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722850 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.260 local terms energy: -63.858919 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.400 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -174.457584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.457584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.457584 (E_RNA) where: Base-Base interactions energy: -111.857 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.717 local terms energy: -61.883328 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -328.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.044602 (E_RNA) where: Base-Base interactions energy: -226.286 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.342 local terms energy: -101.415981 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -318.764861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.764861 (E_RNA) where: Base-Base interactions energy: -220.073 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.796 local terms energy: -97.895194 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -29.539 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -309.519127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.519127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.519127 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.301 local terms energy: -92.507104 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -313.480095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.480095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480095 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.001 local terms energy: -102.536752 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -252.123706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.123706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.123706 (E_RNA) where: Base-Base interactions energy: -173.729 where: short stacking energy: -77.804 Base-Backbone interact. energy: 1.051 local terms energy: -79.445763 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -269.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.881186 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.410 local terms energy: -79.261414 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -227.935242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.935242 (E_RNA) where: Base-Base interactions energy: -140.830 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.334 local terms energy: -86.771216 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -245.242873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242873 (E_RNA) where: Base-Base interactions energy: -157.408 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.067 local terms energy: -87.768569 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -171.525098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.525098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.525098 (E_RNA) where: Base-Base interactions energy: -114.101 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.207 local terms energy: -57.217404 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -93.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.529717 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -23.809 Base-Backbone interact. energy: 1.489 local terms energy: -55.646567 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -328.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.967242 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -103.702 Base-Backbone interact. energy: -1.264 local terms energy: -106.449828 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -311.147404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147404 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -95.856 Base-Backbone interact. energy: -1.263 local terms energy: -102.172088 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -314.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.070324 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -96.054 Base-Backbone interact. energy: -0.638 local terms energy: -99.859358 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -29.520 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -296.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275570 (E_RNA) where: Base-Base interactions energy: -200.985 where: short stacking energy: -92.113 Base-Backbone interact. energy: -0.130 local terms energy: -95.160016 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -298.518335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.518335 (E_RNA) where: Base-Base interactions energy: -207.495 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.136 local terms energy: -90.887296 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -268.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.059476 (E_RNA) where: Base-Base interactions energy: -168.557 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.001 local terms energy: -99.501643 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -203.187112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.187112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.187112 (E_RNA) where: Base-Base interactions energy: -125.585 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.372 local terms energy: -77.230893 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -200.822135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.822135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.822135 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.255 local terms energy: -60.078980 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -5.600 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -10.274 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -202.108920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.108920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.108920 (E_RNA) where: Base-Base interactions energy: -128.656 where: short stacking energy: -64.023 Base-Backbone interact. energy: 0.201 local terms energy: -73.654089 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -96.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.939644 (E_RNA) where: Base-Base interactions energy: -30.201 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.028 local terms energy: -66.711078 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -332.962067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.962067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.962067 (E_RNA) where: Base-Base interactions energy: -220.644 where: short stacking energy: -100.456 Base-Backbone interact. energy: -0.435 local terms energy: -111.883120 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -30.714 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -325.717586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717586 (E_RNA) where: Base-Base interactions energy: -217.445 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.617 local terms energy: -107.656364 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -312.110708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.110708 (E_RNA) where: Base-Base interactions energy: -212.011 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.000 local terms energy: -100.099325 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.364 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -312.186675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.186675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.186675 (E_RNA) where: Base-Base interactions energy: -203.067 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.004 local terms energy: -109.115748 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -13.759 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -284.948067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.948067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.948067 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -77.410 Base-Backbone interact. energy: -1.069 local terms energy: -94.599157 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -286.790271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.790271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.790271 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.334 local terms energy: -97.829252 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -24.575 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -195.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.568626 (E_RNA) where: Base-Base interactions energy: -118.547 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.085 local terms energy: -76.936502 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -221.752426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.752426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752426 (E_RNA) where: Base-Base interactions energy: -150.825 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.176 local terms energy: -70.751420 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -11.258 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -170.847016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.847016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847016 (E_RNA) where: Base-Base interactions energy: -113.063 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.103 local terms energy: -57.681414 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -5.600 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -93.451350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.451350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.451350 (E_RNA) where: Base-Base interactions energy: -26.096 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.566 local terms energy: -66.789541 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -333.117520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.117520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.117520 (E_RNA) where: Base-Base interactions energy: -227.641 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.468 local terms energy: -104.008456 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -320.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.066168 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.004 local terms energy: -110.992900 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -320.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269379 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.893 local terms energy: -101.897956 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.508 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -312.490757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.490757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490757 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.178 local terms energy: -98.918806 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -260.347098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.347098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.347098 (E_RNA) where: Base-Base interactions energy: -173.346 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.409 local terms energy: -86.591676 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -25.872 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -275.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.105821 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.325 local terms energy: -89.498513 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -24.676 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -201.490967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.490967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.490967 (E_RNA) where: Base-Base interactions energy: -130.343 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.786 local terms energy: -70.362528 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -245.227826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.227826 (E_RNA) where: Base-Base interactions energy: -148.851 where: short stacking energy: -67.952 Base-Backbone interact. energy: 0.383 local terms energy: -96.759725 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.960 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: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -156.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.621922 (E_RNA) where: Base-Base interactions energy: -82.976 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.614 local terms energy: -73.032131 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -94.336214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.336214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.336214 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.192 local terms energy: -62.118271 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -7.110 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -325.889637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.889637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.889637 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -95.523 Base-Backbone interact. energy: -1.662 local terms energy: -105.686604 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -18.014 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -322.953327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.953327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.953327 (E_RNA) where: Base-Base interactions energy: -219.071 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.000 local terms energy: -103.882045 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.823 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -306.887076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.887076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.887076 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.982 local terms energy: -104.394379 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -297.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081175 (E_RNA) where: Base-Base interactions energy: -199.218 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.436 local terms energy: -97.426947 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -25.736 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -278.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.282028 (E_RNA) where: Base-Base interactions energy: -186.268 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.026 local terms energy: -91.988746 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -271.626122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.626122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.626122 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -73.226 Base-Backbone interact. energy: -1.231 local terms energy: -78.554957 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -214.387221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.387221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.387221 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.506 local terms energy: -77.830325 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -225.452297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.452297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.452297 (E_RNA) where: Base-Base interactions energy: -143.021 where: short stacking energy: -67.061 Base-Backbone interact. energy: -1.474 local terms energy: -80.957518 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -17.570 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -176.548029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.548029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548029 (E_RNA) where: Base-Base interactions energy: -107.501 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.412 local terms energy: -68.635325 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -92.298173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.298173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298173 (E_RNA) where: Base-Base interactions energy: -33.024 where: short stacking energy: -33.024 Base-Backbone interact. energy: -0.211 local terms energy: -59.063489 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.834 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -327.107106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.107106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.107106 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.723 local terms energy: -105.610940 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.697 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -327.185743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.185743 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.423 local terms energy: -106.220098 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -312.881791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881791 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -91.356 Base-Backbone interact. energy: -2.275 local terms energy: -101.849205 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -30.095 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -320.713826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713826 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -92.717 Base-Backbone interact. energy: -1.334 local terms energy: -106.576707 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -302.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.670525 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -93.152 Base-Backbone interact. energy: -2.238 local terms energy: -95.831060 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -272.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958482 (E_RNA) where: Base-Base interactions energy: -178.456 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.190 local terms energy: -94.313265 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -251.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.113737 (E_RNA) where: Base-Base interactions energy: -162.218 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.687 local terms energy: -88.208860 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -236.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409445 (E_RNA) where: Base-Base interactions energy: -157.975 where: short stacking energy: -72.180 Base-Backbone interact. energy: 0.605 local terms energy: -79.039837 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -207.719852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.719852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.719852 (E_RNA) where: Base-Base interactions energy: -133.012 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.364 local terms energy: -74.343368 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -8.762 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -95.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.686844 (E_RNA) where: Base-Base interactions energy: -34.877 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.013 local terms energy: -60.796881 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -324.680812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.680812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.680812 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.676 local terms energy: -104.934860 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -315.600794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600794 (E_RNA) where: Base-Base interactions energy: -209.282 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.918 local terms energy: -105.400770 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -311.484509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.484509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.484509 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.636 local terms energy: -97.428723 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -27.818 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: 248 Temperature: 1.050000 Total energy: -302.325272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.325272 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -84.005 Base-Backbone interact. energy: -1.344 local terms energy: -95.844824 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -298.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708545 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.576 local terms energy: -93.974561 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -268.619456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.619456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.619456 (E_RNA) where: Base-Base interactions energy: -176.338 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.222 local terms energy: -92.059414 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -22.030 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -252.639414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.639414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.639414 (E_RNA) where: Base-Base interactions energy: -172.140 where: short stacking energy: -72.999 Base-Backbone interact. energy: 0.315 local terms energy: -80.814773 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -21.015 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -221.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.350866 (E_RNA) where: Base-Base interactions energy: -156.912 where: short stacking energy: -70.157 Base-Backbone interact. energy: 0.511 local terms energy: -64.949679 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -187.725547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.725547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725547 (E_RNA) where: Base-Base interactions energy: -113.675 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.666 local terms energy: -73.384286 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -95.891234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.891234 (E_RNA) where: Base-Base interactions energy: -30.007 where: short stacking energy: -26.462 Base-Backbone interact. energy: 0.416 local terms energy: -66.299502 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -5.082 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: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -325.453543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453543 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -100.217 Base-Backbone interact. energy: 0.142 local terms energy: -103.154430 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -28.436 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -315.841620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.841620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.841620 (E_RNA) where: Base-Base interactions energy: -209.034 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.472 local terms energy: -106.335585 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.048 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: 249 Temperature: 1.000000 Total energy: -313.211356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.211356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.211356 (E_RNA) where: Base-Base interactions energy: -207.765 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.068 local terms energy: -105.378930 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -269.887483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.887483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.887483 (E_RNA) where: Base-Base interactions energy: -178.986 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.429 local terms energy: -90.473181 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -303.614911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.614911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.614911 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.109 local terms energy: -106.651148 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.209 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -268.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.103394 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -83.500 Base-Backbone interact. energy: -0.035 local terms energy: -84.357242 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -246.333142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.333142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.333142 (E_RNA) where: Base-Base interactions energy: -172.111 where: short stacking energy: -69.710 Base-Backbone interact. energy: -0.095 local terms energy: -74.127348 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -250.684513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684513 (E_RNA) where: Base-Base interactions energy: -161.408 where: short stacking energy: -76.305 Base-Backbone interact. energy: -0.034 local terms energy: -89.241939 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -17.531 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -184.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530669 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -48.568 Base-Backbone interact. energy: 0.730 local terms energy: -67.026872 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -109.223514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.223514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.223514 (E_RNA) where: Base-Base interactions energy: -52.532 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.225 local terms energy: -56.466264 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.036 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -330.575753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.575753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.575753 (E_RNA) where: Base-Base interactions energy: -219.332 where: short stacking energy: -102.332 Base-Backbone interact. energy: -1.647 local terms energy: -109.596356 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -32.988 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -319.705896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.705896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.705896 (E_RNA) where: Base-Base interactions energy: -210.686 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.138 local terms energy: -108.882630 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -295.982832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.982832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.982832 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.108 local terms energy: -96.596082 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -28.477 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -301.150476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.150476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.150476 (E_RNA) where: Base-Base interactions energy: -209.500 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.497 local terms energy: -91.153640 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -27.049 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -300.881579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881579 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.236 local terms energy: -98.604492 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -14.986 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -270.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.309987 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -76.750 Base-Backbone interact. energy: 0.174 local terms energy: -83.378599 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -7.595 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -252.817305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.817305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.817305 (E_RNA) where: Base-Base interactions energy: -176.388 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.747 local terms energy: -75.682339 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -233.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.595323 (E_RNA) where: Base-Base interactions energy: -159.673 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.387 local terms energy: -73.534709 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -178.417524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.417524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.417524 (E_RNA) where: Base-Base interactions energy: -111.725 where: short stacking energy: -50.406 Base-Backbone interact. energy: 0.039 local terms energy: -66.731605 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -92.866602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.866602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866602 (E_RNA) where: Base-Base interactions energy: -38.061 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.571 local terms energy: -54.234772 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -324.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.777150 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.309 local terms energy: -101.864541 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -312.458690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.458690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.458690 (E_RNA) where: Base-Base interactions energy: -205.905 where: short stacking energy: -93.547 Base-Backbone interact. energy: -1.177 local terms energy: -105.376224 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -277.236673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.236673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.236673 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.043 local terms energy: -85.155765 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -308.913644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.913644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.913644 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.010 local terms energy: -108.698135 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -17.878 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -279.629712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.629712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.629712 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.248 local terms energy: -80.896484 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -260.444477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.444477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.444477 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.107 local terms energy: -87.078567 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -257.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.684540 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.006 local terms energy: -79.491878 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -24.655 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -177.528917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.528917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.528917 (E_RNA) where: Base-Base interactions energy: -111.235 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.008 local terms energy: -66.285693 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -6.869 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -208.400204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.400204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.400204 (E_RNA) where: Base-Base interactions energy: -133.240 where: short stacking energy: -57.179 Base-Backbone interact. energy: -0.855 local terms energy: -74.305293 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -12.087 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -93.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.525460 (E_RNA) where: Base-Base interactions energy: -26.236 where: short stacking energy: -17.410 Base-Backbone interact. energy: -0.115 local terms energy: -67.174226 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -330.524591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524591 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.005 local terms energy: -104.634758 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -319.995012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995012 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.003 local terms energy: -104.948490 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.990 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -314.096729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.096729 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.669 local terms energy: -108.977723 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -303.537834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.537834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.537834 (E_RNA) where: Base-Base interactions energy: -205.291 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.035 local terms energy: -98.211851 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -12.797 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -296.828633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.828633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.828633 (E_RNA) where: Base-Base interactions energy: -203.929 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.004 local terms energy: -92.895416 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -254.847515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.847515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847515 (E_RNA) where: Base-Base interactions energy: -175.045 where: short stacking energy: -63.444 Base-Backbone interact. energy: -0.214 local terms energy: -79.588413 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -263.992128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.992128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992128 (E_RNA) where: Base-Base interactions energy: -174.432 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.031 local terms energy: -89.528725 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -16.636 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -191.519247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.519247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.519247 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.780 local terms energy: -72.004282 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -184.423965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.423965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.423965 (E_RNA) where: Base-Base interactions energy: -112.833 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.436 local terms energy: -71.154843 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -7.736 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -90.248261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248261 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.200 local terms energy: -59.419248 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -325.665417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.665417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665417 (E_RNA) where: Base-Base interactions energy: -213.841 where: short stacking energy: -99.789 Base-Backbone interact. energy: -2.264 local terms energy: -109.559772 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -318.322208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.322208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.322208 (E_RNA) where: Base-Base interactions energy: -216.021 where: short stacking energy: -91.403 Base-Backbone interact. energy: -1.215 local terms energy: -101.086059 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -321.883256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.883256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.883256 (E_RNA) where: Base-Base interactions energy: -216.663 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.589 local terms energy: -104.631419 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -302.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.483314 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.036 local terms energy: -98.871169 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.910 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -303.707290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.707290 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.532 local terms energy: -99.459294 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -11.895 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -271.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.940952 (E_RNA) where: Base-Base interactions energy: -184.255 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.147 local terms energy: -87.539140 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -22.281 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -259.036180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.036180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.036180 (E_RNA) where: Base-Base interactions energy: -180.543 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.084 local terms energy: -78.409302 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -223.265697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265697 (E_RNA) where: Base-Base interactions energy: -146.275 where: short stacking energy: -63.259 Base-Backbone interact. energy: 1.222 local terms energy: -78.212985 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -185.856094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.856094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.856094 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -53.625 Base-Backbone interact. energy: 1.326 local terms energy: -72.894232 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -14.138 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -110.952977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.952977 (E_RNA) where: Base-Base interactions energy: -43.652 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.173 local terms energy: -67.128099 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -322.042274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.042274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.042274 (E_RNA) where: Base-Base interactions energy: -208.140 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.077 local terms energy: -113.825556 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -314.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.966502 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -97.663 Base-Backbone interact. energy: -0.048 local terms energy: -91.480866 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -307.737022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737022 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.004 local terms energy: -103.229011 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -316.189362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.189362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.189362 (E_RNA) where: Base-Base interactions energy: -220.897 where: short stacking energy: -96.810 Base-Backbone interact. energy: -0.389 local terms energy: -94.902970 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -309.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368285 (E_RNA) where: Base-Base interactions energy: -211.947 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.241 local terms energy: -97.180516 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -268.285167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.285167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.285167 (E_RNA) where: Base-Base interactions energy: -177.302 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.358 local terms energy: -90.625264 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -267.630470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.630470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.630470 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.619 local terms energy: -89.851555 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -252.811537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.811537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.811537 (E_RNA) where: Base-Base interactions energy: -171.568 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.265 local terms energy: -80.978363 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.140 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -196.159482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.159482 (E_RNA) where: Base-Base interactions energy: -115.088 where: short stacking energy: -55.182 Base-Backbone interact. energy: 0.188 local terms energy: -81.259604 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -96.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.942624 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -32.841 Base-Backbone interact. energy: 0.740 local terms energy: -59.509488 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -326.100191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.100191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.100191 (E_RNA) where: Base-Base interactions energy: -220.293 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.004 local terms energy: -105.802844 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.610 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -328.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.805822 (E_RNA) where: Base-Base interactions energy: -220.626 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.244 local terms energy: -107.935165 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.611 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -318.557684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.557684 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.088 local terms energy: -95.954134 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -28.891 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -302.725138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.725138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.725138 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.105 local terms energy: -89.649495 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -318.045269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045269 (E_RNA) where: Base-Base interactions energy: -209.369 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.066 local terms energy: -108.609646 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -259.534257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534257 (E_RNA) where: Base-Base interactions energy: -175.531 where: short stacking energy: -54.891 Base-Backbone interact. energy: -0.557 local terms energy: -83.446151 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -262.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.806064 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -62.958 Base-Backbone interact. energy: 0.579 local terms energy: -85.754495 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -257.513630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.513630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513630 (E_RNA) where: Base-Base interactions energy: -170.980 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.206 local terms energy: -86.327999 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -18.292 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -197.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.341503 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.011 local terms energy: -73.810931 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -13.516 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -114.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.311365 (E_RNA) where: Base-Base interactions energy: -46.651 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.216 local terms energy: -67.445078 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -330.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933360 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.832 local terms energy: -109.936226 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -321.496236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.496236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.496236 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.091 local terms energy: -102.609532 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -15.624 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -316.150619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.150619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.150619 (E_RNA) where: Base-Base interactions energy: -209.692 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.346 local terms energy: -106.112452 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -303.691124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.691124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.691124 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.028 local terms energy: -103.656290 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -26.409 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -300.882394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.882394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882394 (E_RNA) where: Base-Base interactions energy: -208.837 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.563 local terms energy: -91.482146 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -8.390 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -17.015 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: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -286.917721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.917721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.917721 (E_RNA) where: Base-Base interactions energy: -196.056 where: short stacking energy: -78.305 Base-Backbone interact. energy: -0.347 local terms energy: -90.515321 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -25.053 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -268.456021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.456021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.456021 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.185 local terms energy: -79.415549 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -203.575498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.575498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575498 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.914 local terms energy: -71.917381 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -201.438694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.438694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.438694 (E_RNA) where: Base-Base interactions energy: -124.926 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.854 local terms energy: -75.658211 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.275 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -90.686666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.686666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.686666 (E_RNA) where: Base-Base interactions energy: -34.216 where: short stacking energy: -28.155 Base-Backbone interact. energy: 0.324 local terms energy: -56.794718 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -3.032 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -330.937582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937582 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -107.115 Base-Backbone interact. energy: -1.890 local terms energy: -100.444475 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -30.189 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -319.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.017592 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.115 local terms energy: -100.109706 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -317.041118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.041118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.041118 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.028 local terms energy: -98.520803 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -297.413597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.413597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.413597 (E_RNA) where: Base-Base interactions energy: -202.450 where: short stacking energy: -94.849 Base-Backbone interact. energy: -0.000 local terms energy: -94.963362 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -303.070120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070120 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.897 local terms energy: -96.154895 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -272.641189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.641189 (E_RNA) where: Base-Base interactions energy: -188.828 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.037 local terms energy: -83.776185 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.122 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -273.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.745753 (E_RNA) where: Base-Base interactions energy: -196.222 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.154 local terms energy: -77.369314 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -201.455050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.455050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.455050 (E_RNA) where: Base-Base interactions energy: -129.078 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.573 local terms energy: -71.804887 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -9.262 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -208.609123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.609123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.609123 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -47.938 Base-Backbone interact. energy: 1.908 local terms energy: -72.625242 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -98.272886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.272886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.272886 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.559 local terms energy: -62.169137 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -324.946091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.946091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.946091 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -98.271 Base-Backbone interact. energy: -2.772 local terms energy: -105.370742 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -32.487 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -328.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.970997 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.362 local terms energy: -109.711895 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.489 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -313.267973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.267973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.267973 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.001 local terms energy: -99.942811 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -306.757285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757285 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.227 local terms energy: -99.473932 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -274.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.658225 (E_RNA) where: Base-Base interactions energy: -181.047 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.278 local terms energy: -93.333001 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -290.493072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.493072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.493072 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.427 local terms energy: -96.891978 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -25.370 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -259.233542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233542 (E_RNA) where: Base-Base interactions energy: -175.671 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.489 local terms energy: -83.074051 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -24.331 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -186.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.042907 (E_RNA) where: Base-Base interactions energy: -115.062 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.772 local terms energy: -70.208505 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -9.180 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -216.758045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758045 (E_RNA) where: Base-Base interactions energy: -144.914 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.528 local terms energy: -71.315796 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -13.038 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -98.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535089 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -27.214 Base-Backbone interact. energy: -0.374 local terms energy: -62.929251 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -1.083 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -331.448946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.448946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.448946 (E_RNA) where: Base-Base interactions energy: -226.848 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.007 local terms energy: -104.594704 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -308.603532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.603532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.603532 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.002 local terms energy: -109.795928 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -318.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.576790 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.001 local terms energy: -107.051610 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -304.990223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.990223 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.004 local terms energy: -91.963872 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -26.921 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -270.194934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.194934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.194934 (E_RNA) where: Base-Base interactions energy: -181.683 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.121 local terms energy: -88.390917 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -275.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.235548 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.009 local terms energy: -95.084049 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -23.441 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -261.492746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492746 (E_RNA) where: Base-Base interactions energy: -175.315 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.063 local terms energy: -86.114738 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -199.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.548026 (E_RNA) where: Base-Base interactions energy: -121.295 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.799 local terms energy: -77.454083 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -12.837 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -190.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.181491 (E_RNA) where: Base-Base interactions energy: -115.065 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.349 local terms energy: -74.767894 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -105.508323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.508323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.508323 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.224 local terms energy: -62.615962 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -329.786684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786684 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.281 local terms energy: -105.038609 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.159 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -330.134670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.134670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.134670 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.367 local terms energy: -112.053641 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -18.533 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -312.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.078540 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -90.347 Base-Backbone interact. energy: -1.288 local terms energy: -103.979592 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -28.100 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -308.433557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433557 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.299 local terms energy: -101.453407 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -29.878 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -264.881989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.881989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.881989 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -68.940 Base-Backbone interact. energy: -0.188 local terms energy: -85.172749 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -269.669024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.669024 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.226 local terms energy: -89.274451 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -20.510 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -265.970864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.970864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.970864 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -81.412 Base-Backbone interact. energy: -0.333 local terms energy: -79.542409 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -222.363200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.363200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.363200 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -59.567 Base-Backbone interact. energy: 3.201 local terms energy: -84.600494 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -18.140 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -192.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.223799 (E_RNA) where: Base-Base interactions energy: -123.381 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.366 local terms energy: -68.477186 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -88.836042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.836042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836042 (E_RNA) where: Base-Base interactions energy: -27.075 where: short stacking energy: -25.925 Base-Backbone interact. energy: -0.213 local terms energy: -61.547713 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -333.738848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.738848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.738848 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.002 local terms energy: -111.397827 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -322.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.750178 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.630 local terms energy: -113.123555 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.615 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -317.428490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428490 (E_RNA) where: Base-Base interactions energy: -209.334 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.282 local terms energy: -107.811849 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -312.358958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.358958 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.286 local terms energy: -104.360398 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -268.841692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.841692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.841692 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.025 local terms energy: -95.407662 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -282.948460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.948460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948460 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.043 local terms energy: -87.810915 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -240.420457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.420457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.420457 (E_RNA) where: Base-Base interactions energy: -151.470 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.786 local terms energy: -88.164853 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -16.745 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -211.303750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.303750 (E_RNA) where: Base-Base interactions energy: -131.041 where: short stacking energy: -54.007 Base-Backbone interact. energy: 0.536 local terms energy: -80.798526 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -213.558709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.558709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558709 (E_RNA) where: Base-Base interactions energy: -131.417 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.007 local terms energy: -82.135006 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.824 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -104.564732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.564732 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -37.330 Base-Backbone interact. energy: -0.010 local terms energy: -64.581504 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -327.449644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.449644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.449644 (E_RNA) where: Base-Base interactions energy: -222.091 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.004 local terms energy: -105.355574 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -314.005189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.005189 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.047 local terms energy: -106.127701 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -313.783841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783841 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.043 local terms energy: -98.228393 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -299.956414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.956414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.956414 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.280 local terms energy: -99.345984 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.055 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -270.858911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.858911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.858911 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.078 local terms energy: -85.662415 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.101 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -293.230323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.230323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.230323 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.471 local terms energy: -96.438315 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.513 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -207.530400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.530400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.530400 (E_RNA) where: Base-Base interactions energy: -125.568 where: short stacking energy: -56.244 Base-Backbone interact. energy: -0.125 local terms energy: -81.837491 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -12.553 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -202.643537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.643537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.643537 (E_RNA) where: Base-Base interactions energy: -135.075 where: short stacking energy: -63.567 Base-Backbone interact. energy: -0.788 local terms energy: -66.780157 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -16.330 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -206.135170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.135170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135170 (E_RNA) where: Base-Base interactions energy: -138.839 where: short stacking energy: -58.455 Base-Backbone interact. energy: -1.435 local terms energy: -65.861090 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -14.044 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -89.633353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.633353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.633353 (E_RNA) where: Base-Base interactions energy: -35.911 where: short stacking energy: -25.678 Base-Backbone interact. energy: -1.723 local terms energy: -51.999610 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -329.131482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.131482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.131482 (E_RNA) where: Base-Base interactions energy: -225.622 where: short stacking energy: -106.796 Base-Backbone interact. energy: -0.004 local terms energy: -103.505846 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -320.738645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.738645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.738645 (E_RNA) where: Base-Base interactions energy: -218.972 where: short stacking energy: -96.491 Base-Backbone interact. energy: -0.047 local terms energy: -101.719726 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -315.774110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774110 (E_RNA) where: Base-Base interactions energy: -203.615 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.772 local terms energy: -111.386934 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -302.376787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.376787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.376787 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.091 local terms energy: -93.815922 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -259.873617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.873617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.873617 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.038 local terms energy: -86.764501 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -273.417796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.417796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417796 (E_RNA) where: Base-Base interactions energy: -180.710 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.175 local terms energy: -92.532093 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -210.635445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.635445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.635445 (E_RNA) where: Base-Base interactions energy: -136.408 where: short stacking energy: -50.345 Base-Backbone interact. energy: -1.033 local terms energy: -73.194134 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.706 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -212.730119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.730119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.730119 (E_RNA) where: Base-Base interactions energy: -133.600 where: short stacking energy: -58.913 Base-Backbone interact. energy: -0.900 local terms energy: -78.229931 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -207.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.182174 (E_RNA) where: Base-Base interactions energy: -131.865 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.826 local terms energy: -74.490686 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -103.172877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172877 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -22.160 Base-Backbone interact. energy: -0.424 local terms energy: -72.316322 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -11.127 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -327.341417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341417 (E_RNA) where: Base-Base interactions energy: -221.202 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.509 local terms energy: -105.630266 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.324 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -321.507136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.507136 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.004 local terms energy: -106.782490 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -316.169356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.169356 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.160 local terms energy: -98.606802 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -28.063 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -298.839804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.839804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.839804 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.295 local terms energy: -90.949821 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -309.788168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.788168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.788168 (E_RNA) where: Base-Base interactions energy: -212.303 where: short stacking energy: -97.837 Base-Backbone interact. energy: 0.109 local terms energy: -97.593876 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -30.200 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -257.058217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.058217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.058217 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -72.287 Base-Backbone interact. energy: -1.055 local terms energy: -85.905365 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.649 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -222.064591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.064591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.064591 (E_RNA) where: Base-Base interactions energy: -141.168 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.258 local terms energy: -80.637810 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -194.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.555477 (E_RNA) where: Base-Base interactions energy: -117.768 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.118 local terms energy: -76.669437 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -203.242431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.242431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.242431 (E_RNA) where: Base-Base interactions energy: -136.918 where: short stacking energy: -58.186 Base-Backbone interact. energy: -0.150 local terms energy: -66.174454 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.138 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -95.821380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.821380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.821380 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.385 local terms energy: -53.219121 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -8.505 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -329.922522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922522 (E_RNA) where: Base-Base interactions energy: -221.254 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.486 local terms energy: -108.182244 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -315.817256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.817256 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -96.159 Base-Backbone interact. energy: -2.014 local terms energy: -102.361347 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.534 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -312.975452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.975452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.975452 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.306 local terms energy: -102.203419 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -30.793 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: 265 Temperature: 1.050000 Total energy: -301.942493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.942493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.942493 (E_RNA) where: Base-Base interactions energy: -201.942 where: short stacking energy: -96.384 Base-Backbone interact. energy: 0.359 local terms energy: -100.359400 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -16.226 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -291.907987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.907987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.907987 (E_RNA) where: Base-Base interactions energy: -195.685 where: short stacking energy: -80.081 Base-Backbone interact. energy: 0.484 local terms energy: -96.706837 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -216.565035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.565035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.565035 (E_RNA) where: Base-Base interactions energy: -139.646 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.342 local terms energy: -76.576123 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -254.526352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.526352 (E_RNA) where: Base-Base interactions energy: -169.223 where: short stacking energy: -78.506 Base-Backbone interact. energy: 0.282 local terms energy: -85.585513 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -164.920831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.920831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.920831 (E_RNA) where: Base-Base interactions energy: -93.915 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.415 local terms energy: -70.591588 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -213.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447592 (E_RNA) where: Base-Base interactions energy: -152.547 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.234 local terms energy: -60.666865 where: bonds (distance) C4'-P energy: -3.514 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -17.115 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -101.921913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.921913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.921913 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.357 local terms energy: -58.312230 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -326.027726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.027726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.027726 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.354 local terms energy: -108.197015 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.610 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -316.332870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.332870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.332870 (E_RNA) where: Base-Base interactions energy: -212.721 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.280 local terms energy: -103.331369 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -314.560504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.560504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.560504 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -103.065 Base-Backbone interact. energy: -2.101 local terms energy: -95.373963 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -31.602 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -306.192113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.192113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192113 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.597 local terms energy: -94.232614 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -287.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.226575 (E_RNA) where: Base-Base interactions energy: -187.787 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.761 local terms energy: -98.678767 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -227.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090202 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -59.279 Base-Backbone interact. energy: -0.984 local terms energy: -73.837266 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -260.460159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.460159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.460159 (E_RNA) where: Base-Base interactions energy: -173.352 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.008 local terms energy: -87.100367 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -19.954 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -194.878006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878006 (E_RNA) where: Base-Base interactions energy: -117.998 where: short stacking energy: -54.150 Base-Backbone interact. energy: -0.082 local terms energy: -76.798261 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -212.670784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.670784 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.403 local terms energy: -67.649398 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -100.329049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.329049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.329049 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -38.088 Base-Backbone interact. energy: 0.412 local terms energy: -62.633702 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -320.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.279910 (E_RNA) where: Base-Base interactions energy: -219.732 where: short stacking energy: -97.117 Base-Backbone interact. energy: 0.688 local terms energy: -101.235817 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.340 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -320.096236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.096236 (E_RNA) where: Base-Base interactions energy: -217.562 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.093 local terms energy: -102.441910 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -309.537656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.537656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.537656 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.043 local terms energy: -102.168203 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -29.574 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -295.741036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741036 (E_RNA) where: Base-Base interactions energy: -196.001 where: short stacking energy: -81.879 Base-Backbone interact. energy: -0.066 local terms energy: -99.674164 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -28.403 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -272.172492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.172492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172492 (E_RNA) where: Base-Base interactions energy: -181.780 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.002 local terms energy: -90.390440 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -260.223004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.223004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223004 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.553 local terms energy: -75.471889 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -19.363 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -233.805653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.805653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.805653 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.842 local terms energy: -83.708100 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -23.412 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -225.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.073907 (E_RNA) where: Base-Base interactions energy: -141.864 where: short stacking energy: -59.483 Base-Backbone interact. energy: -0.201 local terms energy: -83.009704 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -185.197478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.197478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.197478 (E_RNA) where: Base-Base interactions energy: -111.762 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.671 local terms energy: -72.764542 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -95.235528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.235528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235528 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.483 local terms energy: -57.410385 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -8.907 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -332.040467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.040467 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.127 local terms energy: -110.292782 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.352 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -326.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.439186 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.001 local terms energy: -106.079259 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.977 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -313.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.173374 (E_RNA) where: Base-Base interactions energy: -207.219 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.001 local terms energy: -105.952815 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -299.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128255 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.268 local terms energy: -99.137928 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -25.793 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -276.116934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.116934 (E_RNA) where: Base-Base interactions energy: -189.691 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.464 local terms energy: -85.961411 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -262.037812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.037812 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.619 local terms energy: -96.556036 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.218 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -229.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246058 (E_RNA) where: Base-Base interactions energy: -139.869 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.068 local terms energy: -89.309293 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -199.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.432798 (E_RNA) where: Base-Base interactions energy: -126.142 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.009 local terms energy: -73.281669 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -103.599297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.599297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.599297 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.288 local terms energy: -65.497299 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -189.267193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.267193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.267193 (E_RNA) where: Base-Base interactions energy: -122.346 where: short stacking energy: -52.104 Base-Backbone interact. energy: -0.275 local terms energy: -66.646584 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -332.492156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.492156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.492156 (E_RNA) where: Base-Base interactions energy: -225.091 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.082 local terms energy: -107.319440 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -321.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470593 (E_RNA) where: Base-Base interactions energy: -212.625 where: short stacking energy: -93.764 Base-Backbone interact. energy: -1.738 local terms energy: -107.107468 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.786 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -307.126197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126197 (E_RNA) where: Base-Base interactions energy: -210.444 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.047 local terms energy: -96.635237 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -308.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.987886 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -89.863 Base-Backbone interact. energy: -2.285 local terms energy: -102.395842 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -16.630 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -294.642984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.642984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.642984 (E_RNA) where: Base-Base interactions energy: -196.684 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.013 local terms energy: -97.945992 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -228.189495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.189495 (E_RNA) where: Base-Base interactions energy: -142.467 where: short stacking energy: -76.664 Base-Backbone interact. energy: -0.013 local terms energy: -85.709609 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -200.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.978398 (E_RNA) where: Base-Base interactions energy: -115.007 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.614 local terms energy: -85.357469 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.081 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -220.076191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.076191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.076191 (E_RNA) where: Base-Base interactions energy: -136.271 where: short stacking energy: -58.009 Base-Backbone interact. energy: 1.758 local terms energy: -85.562806 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -90.093839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.093839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.093839 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.280 local terms energy: -54.636499 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: 3.373 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -189.511350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.511350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.511350 (E_RNA) where: Base-Base interactions energy: -111.061 where: short stacking energy: -54.517 Base-Backbone interact. energy: -0.280 local terms energy: -78.170327 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -11.667 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -335.788840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.788840 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.898 local terms energy: -106.483620 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -312.953153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953153 (E_RNA) where: Base-Base interactions energy: -206.667 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.668 local terms energy: -105.617916 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -303.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.084723 (E_RNA) where: Base-Base interactions energy: -204.035 where: short stacking energy: -91.841 Base-Backbone interact. energy: -1.315 local terms energy: -97.735452 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -14.323 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -300.574495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.574495 (E_RNA) where: Base-Base interactions energy: -202.504 where: short stacking energy: -85.776 Base-Backbone interact. energy: -1.753 local terms energy: -96.318051 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -278.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496985 (E_RNA) where: Base-Base interactions energy: -185.237 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.059 local terms energy: -93.200616 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -248.516947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516947 (E_RNA) where: Base-Base interactions energy: -171.164 where: short stacking energy: -79.612 Base-Backbone interact. energy: 1.434 local terms energy: -78.786703 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -206.336429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.336429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.336429 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.527 local terms energy: -71.070397 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -249.704004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.704004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.704004 (E_RNA) where: Base-Base interactions energy: -158.885 where: short stacking energy: -70.881 Base-Backbone interact. energy: -0.045 local terms energy: -90.773609 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -176.421862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421862 (E_RNA) where: Base-Base interactions energy: -110.462 where: short stacking energy: -50.135 Base-Backbone interact. energy: 0.568 local terms energy: -66.528126 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -10.290 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -92.193279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193279 (E_RNA) where: Base-Base interactions energy: -34.945 where: short stacking energy: -34.945 Base-Backbone interact. energy: 0.499 local terms energy: -57.747167 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -6.081 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -327.717782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717782 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.092 local terms energy: -111.564930 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -18.338 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -318.413384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.413384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.413384 (E_RNA) where: Base-Base interactions energy: -213.135 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.923 local terms energy: -104.355729 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.958 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -329.731377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.731377 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -95.300 Base-Backbone interact. energy: -1.069 local terms energy: -106.944919 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -310.708123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.708123 (E_RNA) where: Base-Base interactions energy: -215.463 where: short stacking energy: -99.069 Base-Backbone interact. energy: -1.132 local terms energy: -94.113677 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.636 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -274.314937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314937 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.854 local terms energy: -93.321915 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -20.605 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -245.892120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.892120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.892120 (E_RNA) where: Base-Base interactions energy: -162.012 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.619 local terms energy: -83.261453 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -216.188050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188050 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.251 local terms energy: -77.164646 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -254.746881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.746881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.746881 (E_RNA) where: Base-Base interactions energy: -164.014 where: short stacking energy: -61.169 Base-Backbone interact. energy: -0.112 local terms energy: -90.620958 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -24.222 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: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -101.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651614 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -36.975 Base-Backbone interact. energy: -0.584 local terms energy: -58.497419 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -98.538822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538822 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.136 local terms energy: -50.073192 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -320.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.497840 (E_RNA) where: Base-Base interactions energy: -219.140 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.529 local terms energy: -100.829246 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -317.297282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297282 (E_RNA) where: Base-Base interactions energy: -208.905 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.579 local terms energy: -107.813557 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -320.813798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.813798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.813798 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.632 local terms energy: -104.036405 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -17.346 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -306.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.034902 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.121 local terms energy: -95.400328 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -28.749 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -274.175852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.175852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.175852 (E_RNA) where: Base-Base interactions energy: -181.703 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.203 local terms energy: -92.269864 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -241.658527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.658527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.658527 (E_RNA) where: Base-Base interactions energy: -155.797 where: short stacking energy: -69.276 Base-Backbone interact. energy: -1.868 local terms energy: -83.992921 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -18.516 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -238.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.731183 (E_RNA) where: Base-Base interactions energy: -157.751 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.041 local terms energy: -80.939085 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -195.475003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.475003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.475003 (E_RNA) where: Base-Base interactions energy: -129.000 where: short stacking energy: -53.170 Base-Backbone interact. energy: -0.549 local terms energy: -65.925838 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -7.553 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -97.296322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.296322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.296322 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -32.760 Base-Backbone interact. energy: -0.387 local terms energy: -62.199034 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -93.712256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.712256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.712256 (E_RNA) where: Base-Base interactions energy: -41.485 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.355 local terms energy: -51.871466 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -324.624291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.624291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.624291 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -98.761 Base-Backbone interact. energy: -1.046 local terms energy: -105.340627 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -28.468 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -328.608966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.608966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608966 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -98.564 Base-Backbone interact. energy: -1.575 local terms energy: -112.652410 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -31.913 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -315.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.573525 (E_RNA) where: Base-Base interactions energy: -210.532 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.879 local terms energy: -104.162584 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.924 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -284.944869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.944869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944869 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.049 local terms energy: -89.936517 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -303.080053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080053 (E_RNA) where: Base-Base interactions energy: -203.579 where: short stacking energy: -85.119 Base-Backbone interact. energy: -1.140 local terms energy: -98.361104 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.550 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -247.773915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.773915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.773915 (E_RNA) where: Base-Base interactions energy: -163.096 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.746 local terms energy: -83.931552 where: bonds (distance) C4'-P energy: -7.798 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -247.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.454189 (E_RNA) where: Base-Base interactions energy: -161.196 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.473 local terms energy: -85.785492 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -232.542713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.542713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.542713 (E_RNA) where: Base-Base interactions energy: -152.203 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.415 local terms energy: -79.925486 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -20.586 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -104.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.062842 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -35.254 Base-Backbone interact. energy: -1.021 local terms energy: -57.561934 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -104.014613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.014613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.014613 (E_RNA) where: Base-Base interactions energy: -37.964 where: short stacking energy: -31.911 Base-Backbone interact. energy: -0.145 local terms energy: -65.905482 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -326.640502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.640502 (E_RNA) where: Base-Base interactions energy: -217.523 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.048 local terms energy: -109.068947 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -317.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.217029 (E_RNA) where: Base-Base interactions energy: -212.100 where: short stacking energy: -92.157 Base-Backbone interact. energy: -0.504 local terms energy: -104.613302 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -297.320298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.320298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.320298 (E_RNA) where: Base-Base interactions energy: -202.194 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.065 local terms energy: -95.061734 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -300.880195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880195 (E_RNA) where: Base-Base interactions energy: -204.520 where: short stacking energy: -89.310 Base-Backbone interact. energy: 2.796 local terms energy: -99.156057 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -304.415903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415903 (E_RNA) where: Base-Base interactions energy: -202.369 where: short stacking energy: -94.884 Base-Backbone interact. energy: 0.013 local terms energy: -102.060358 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -244.917165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.917165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.917165 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.393 local terms energy: -80.299993 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -252.806882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.806882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806882 (E_RNA) where: Base-Base interactions energy: -177.623 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.057 local terms energy: -75.126695 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -247.614396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.614396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.614396 (E_RNA) where: Base-Base interactions energy: -165.341 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.198 local terms energy: -82.075160 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -103.230342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.230342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.230342 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -30.709 Base-Backbone interact. energy: 0.141 local terms energy: -69.858489 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -96.136349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.136349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136349 (E_RNA) where: Base-Base interactions energy: -43.949 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.105 local terms energy: -52.082033 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -325.672909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672909 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -101.544 Base-Backbone interact. energy: -1.086 local terms energy: -104.998895 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.210 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -325.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814677 (E_RNA) where: Base-Base interactions energy: -223.288 where: short stacking energy: -99.225 Base-Backbone interact. energy: 0.132 local terms energy: -102.658685 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -285.395475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395475 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.026 local terms energy: -85.347714 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -9.251 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -302.013636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.013636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.013636 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.035 local terms energy: -91.622383 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -285.056576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.056576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.056576 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.009 local terms energy: -93.823266 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -285.203002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.203002 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -78.502 Base-Backbone interact. energy: 0.060 local terms energy: -93.915239 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -252.202522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.202522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.202522 (E_RNA) where: Base-Base interactions energy: -175.317 where: short stacking energy: -83.543 Base-Backbone interact. energy: -1.256 local terms energy: -75.629402 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -18.518 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -252.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.641628 (E_RNA) where: Base-Base interactions energy: -165.853 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.070 local terms energy: -86.718631 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -101.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.504287 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.118 local terms energy: -66.488559 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -93.137711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.137711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.137711 (E_RNA) where: Base-Base interactions energy: -35.385 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.255 local terms energy: -57.498240 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -326.419831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.419831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.419831 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.176 local terms energy: -101.812628 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -29.072 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -325.204951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.204951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.204951 (E_RNA) where: Base-Base interactions energy: -215.516 where: short stacking energy: -97.182 Base-Backbone interact. energy: 0.229 local terms energy: -109.918147 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -310.094010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.094010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.094010 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.172 local terms energy: -96.445284 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -290.931643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.931643 (E_RNA) where: Base-Base interactions energy: -195.318 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.133 local terms energy: -95.479903 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -277.900454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.900454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.900454 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -86.831 Base-Backbone interact. energy: 0.140 local terms energy: -96.765760 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -290.649202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.649202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.649202 (E_RNA) where: Base-Base interactions energy: -198.094 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.331 local terms energy: -92.224719 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -10.615 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -252.183566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.183566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.183566 (E_RNA) where: Base-Base interactions energy: -177.384 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.597 local terms energy: -74.202584 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.108 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -204.639733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.639733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.639733 (E_RNA) where: Base-Base interactions energy: -134.450 where: short stacking energy: -57.003 Base-Backbone interact. energy: 0.759 local terms energy: -70.948795 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -98.348208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.348208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348208 (E_RNA) where: Base-Base interactions energy: -37.487 where: short stacking energy: -37.487 Base-Backbone interact. energy: -0.872 local terms energy: -59.989565 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -100.710175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.710175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.710175 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -34.518 Base-Backbone interact. energy: 0.043 local terms energy: -66.235406 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.770 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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -317.750753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.750753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.750753 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.096 local terms energy: -103.012723 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -319.497918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.497918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.497918 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.078 local terms energy: -103.076815 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -306.959303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.959303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959303 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -90.049 Base-Backbone interact. energy: -0.004 local terms energy: -103.054185 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -298.452175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.452175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.452175 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.395 local terms energy: -102.754841 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -11.709 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -289.121520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.121520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.121520 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.025 local terms energy: -109.449025 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -29.079 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -295.737935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737935 (E_RNA) where: Base-Base interactions energy: -201.708 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.103 local terms energy: -93.926953 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -252.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375494 (E_RNA) where: Base-Base interactions energy: -172.666 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.081 local terms energy: -79.628185 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -207.810447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.810447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.810447 (E_RNA) where: Base-Base interactions energy: -133.007 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.855 local terms energy: -73.948304 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -12.973 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -102.558161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.558161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.558161 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -34.001 Base-Backbone interact. energy: 0.159 local terms energy: -60.341165 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.963 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -97.487313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.487313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.487313 (E_RNA) where: Base-Base interactions energy: -32.332 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.029 local terms energy: -65.125822 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -323.365764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.365764 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -92.549 Base-Backbone interact. energy: 1.626 local terms energy: -107.706740 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -29.160 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -322.915390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.915390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.915390 (E_RNA) where: Base-Base interactions energy: -220.294 where: short stacking energy: -98.418 Base-Backbone interact. energy: 0.787 local terms energy: -103.408743 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -315.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.111304 (E_RNA) where: Base-Base interactions energy: -216.479 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.002 local terms energy: -98.631168 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -29.987 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -311.320698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.320698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.320698 (E_RNA) where: Base-Base interactions energy: -213.402 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.705 local terms energy: -97.213078 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -287.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.703322 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -87.409 Base-Backbone interact. energy: -0.085 local terms energy: -98.336490 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.249 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -251.707277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.707277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.707277 (E_RNA) where: Base-Base interactions energy: -161.452 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.191 local terms energy: -90.063970 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -16.671 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -221.155647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.155647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.155647 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -61.018 Base-Backbone interact. energy: -1.018 local terms energy: -77.935051 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -216.681588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.681588 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.356 local terms energy: -66.487806 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -13.250 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -98.508138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.508138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.508138 (E_RNA) where: Base-Base interactions energy: -38.435 where: short stacking energy: -31.873 Base-Backbone interact. energy: 3.026 local terms energy: -63.099260 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: 0.140 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -103.349755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.349755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349755 (E_RNA) where: Base-Base interactions energy: -41.423 where: short stacking energy: -38.919 Base-Backbone interact. energy: -1.170 local terms energy: -60.756003 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -8.138 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -324.964896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964896 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.228 local terms energy: -105.910692 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -323.591772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.591772 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.032 local terms energy: -99.554629 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -28.930 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -311.644835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.644835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644835 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.000 local terms energy: -104.547157 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -296.201231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201231 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.028 local terms energy: -94.279835 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -264.015120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.015120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.015120 (E_RNA) where: Base-Base interactions energy: -179.066 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.318 local terms energy: -84.630467 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -264.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897587 (E_RNA) where: Base-Base interactions energy: -185.198 where: short stacking energy: -87.576 Base-Backbone interact. energy: -0.563 local terms energy: -79.135892 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -224.153044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.153044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.153044 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.657 local terms energy: -77.210301 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -12.387 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: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -261.508092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.508092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.508092 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.093 local terms energy: -85.475286 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -17.574 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -106.929904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929904 (E_RNA) where: Base-Base interactions energy: -47.815 where: short stacking energy: -33.166 Base-Backbone interact. energy: 4.892 local terms energy: -64.006896 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -93.044582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.044582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044582 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -27.195 Base-Backbone interact. energy: 0.691 local terms energy: -55.831966 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -323.327228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.327228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.327228 (E_RNA) where: Base-Base interactions energy: -218.085 where: short stacking energy: -101.328 Base-Backbone interact. energy: -0.002 local terms energy: -105.240357 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -320.812442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.812442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812442 (E_RNA) where: Base-Base interactions energy: -217.864 where: short stacking energy: -98.511 Base-Backbone interact. energy: -1.535 local terms energy: -101.412929 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -314.252916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.252916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.252916 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -93.093 Base-Backbone interact. energy: 1.596 local terms energy: -103.716297 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -318.772747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.772747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.772747 (E_RNA) where: Base-Base interactions energy: -218.693 where: short stacking energy: -98.437 Base-Backbone interact. energy: -1.042 local terms energy: -99.038110 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -290.174495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.174495 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.649 local terms energy: -88.682618 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -273.454041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.454041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.454041 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -84.718 Base-Backbone interact. energy: -1.281 local terms energy: -85.553725 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -250.030524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.030524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.030524 (E_RNA) where: Base-Base interactions energy: -173.004 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.374 local terms energy: -76.652806 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -217.753270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.753270 (E_RNA) where: Base-Base interactions energy: -140.034 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.094 local terms energy: -77.624945 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -95.283822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.283822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.283822 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.203 local terms energy: -59.712195 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -96.491384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.491384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.491384 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.189 local terms energy: -62.326577 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -320.449282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.449282 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -96.659 Base-Backbone interact. energy: -1.216 local terms energy: -107.381752 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -323.049735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.049735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.049735 (E_RNA) where: Base-Base interactions energy: -219.442 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.000 local terms energy: -103.606997 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -316.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.113819 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.678 local terms energy: -100.009844 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -31.592 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -302.798593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.798593 (E_RNA) where: Base-Base interactions energy: -203.660 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.005 local terms energy: -99.133926 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -266.516538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516538 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.244 local terms energy: -90.236003 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -241.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.111946 (E_RNA) where: Base-Base interactions energy: -151.469 where: short stacking energy: -62.619 Base-Backbone interact. energy: -1.587 local terms energy: -88.056301 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -259.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.006751 (E_RNA) where: Base-Base interactions energy: -169.592 where: short stacking energy: -70.005 Base-Backbone interact. energy: -1.367 local terms energy: -88.048400 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -185.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.888274 (E_RNA) where: Base-Base interactions energy: -103.154 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.082 local terms energy: -82.651471 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -111.845635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.845635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.845635 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.697 local terms energy: -66.546559 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -91.752698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.752698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.752698 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -22.422 Base-Backbone interact. energy: -0.178 local terms energy: -60.147889 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -326.665760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665760 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.164 local terms energy: -106.534092 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.916 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -319.090315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.090315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.090315 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.222 local terms energy: -102.999220 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -27.921 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -299.013932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.013932 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.547 local terms energy: -98.945770 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -310.477602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.477602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.477602 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -95.377 Base-Backbone interact. energy: -0.016 local terms energy: -104.115814 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -260.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703330 (E_RNA) where: Base-Base interactions energy: -169.980 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.003 local terms energy: -90.720254 where: bonds (distance) C4'-P energy: -8.194 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -17.316 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -267.450524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450524 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.205 local terms energy: -87.616070 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -210.584518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.584518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.584518 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.244 local terms energy: -82.376953 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -15.891 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -257.764448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.764448 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -66.526 Base-Backbone interact. energy: 0.288 local terms energy: -77.679683 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -20.483 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -113.933024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.933024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.933024 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -40.255 Base-Backbone interact. energy: 0.913 local terms energy: -66.002007 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -5.513 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -100.445556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.445556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445556 (E_RNA) where: Base-Base interactions energy: -45.481 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.269 local terms energy: -54.695646 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -6.466 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -326.702021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702021 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.514 local terms energy: -104.032559 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -324.222148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.222148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.222148 (E_RNA) where: Base-Base interactions energy: -217.495 where: short stacking energy: -100.468 Base-Backbone interact. energy: 0.154 local terms energy: -106.881288 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -29.784 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -316.425542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.425542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.425542 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.040 local terms energy: -100.944050 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.636 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -309.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.954714 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -91.594 Base-Backbone interact. energy: -0.062 local terms energy: -106.416584 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -251.477351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.477351 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.161 local terms energy: -87.613766 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -275.378340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378340 (E_RNA) where: Base-Base interactions energy: -177.044 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.108 local terms energy: -98.226427 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -189.554918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.554918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.554918 (E_RNA) where: Base-Base interactions energy: -121.056 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.155 local terms energy: -68.343385 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.189 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -257.837202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.837202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.837202 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.219 local terms energy: -82.956589 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -108.920830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.920830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.920830 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.235 local terms energy: -67.491989 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -103.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256525 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -30.532 Base-Backbone interact. energy: 0.876 local terms energy: -62.094141 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -331.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142418 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -95.360 Base-Backbone interact. energy: -1.958 local terms energy: -109.792508 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -18.392 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -328.687634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.687634 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.634 local terms energy: -105.048963 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -14.326 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -311.874400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.874400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.874400 (E_RNA) where: Base-Base interactions energy: -209.385 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.342 local terms energy: -102.146875 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.025 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -309.433964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433964 (E_RNA) where: Base-Base interactions energy: -204.775 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.297 local terms energy: -104.362830 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -254.393530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.393530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.393530 (E_RNA) where: Base-Base interactions energy: -166.897 where: short stacking energy: -70.283 Base-Backbone interact. energy: -0.190 local terms energy: -87.306433 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -270.861502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.861502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.861502 (E_RNA) where: Base-Base interactions energy: -180.599 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.744 local terms energy: -89.518368 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -254.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.623131 (E_RNA) where: Base-Base interactions energy: -169.022 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.042 local terms energy: -85.558549 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -208.006667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006667 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -53.536 Base-Backbone interact. energy: 1.811 local terms energy: -68.926681 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -15.405 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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -111.536621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.536621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.536621 (E_RNA) where: Base-Base interactions energy: -45.635 where: short stacking energy: -40.932 Base-Backbone interact. energy: 0.205 local terms energy: -66.106926 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -96.767626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.767626 (E_RNA) where: Base-Base interactions energy: -34.147 where: short stacking energy: -27.071 Base-Backbone interact. energy: 1.253 local terms energy: -63.874363 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 2.493 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -321.319544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.319544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319544 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.797 local terms energy: -97.107838 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -30.170 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -312.616302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616302 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.312 local terms energy: -104.580734 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -27.750 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -308.834685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834685 (E_RNA) where: Base-Base interactions energy: -202.567 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.036 local terms energy: -106.231028 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.699 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -300.946348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.946348 (E_RNA) where: Base-Base interactions energy: -201.533 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.014 local terms energy: -99.400065 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -259.494707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494707 (E_RNA) where: Base-Base interactions energy: -169.234 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.521 local terms energy: -89.739144 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -261.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.468055 (E_RNA) where: Base-Base interactions energy: -176.981 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.388 local terms energy: -84.098250 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -21.522 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -263.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940944 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -76.082 Base-Backbone interact. energy: 1.267 local terms energy: -83.089802 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -193.853657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.853657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.853657 (E_RNA) where: Base-Base interactions energy: -119.193 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.586 local terms energy: -74.075091 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -92.918013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.918013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.918013 (E_RNA) where: Base-Base interactions energy: -30.783 where: short stacking energy: -28.202 Base-Backbone interact. energy: -1.290 local terms energy: -60.845401 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -2.362 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -107.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.706087 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.541 local terms energy: -71.158263 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -8.687 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -323.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.739079 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.070 local terms energy: -105.498890 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -316.916655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.916655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.916655 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.575 local terms energy: -105.520400 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -310.928597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.928597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.928597 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.098 local terms energy: -96.980816 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -320.731299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.731299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.731299 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -94.192 Base-Backbone interact. energy: -2.303 local terms energy: -108.672110 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -257.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.566084 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.117 local terms energy: -88.512995 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -259.042653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.042653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042653 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -71.576 Base-Backbone interact. energy: -0.108 local terms energy: -82.480084 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -268.052692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052692 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.413 local terms energy: -90.662540 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -190.850684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.850684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.850684 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -59.769 Base-Backbone interact. energy: -1.320 local terms energy: -67.317048 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -118.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.720947 (E_RNA) where: Base-Base interactions energy: -47.111 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.182 local terms energy: -71.428341 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -101.174226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.174226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.174226 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.447 local terms energy: -53.018178 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -324.973273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.973273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.973273 (E_RNA) where: Base-Base interactions energy: -217.246 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.018 local terms energy: -107.709719 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -320.930647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.930647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930647 (E_RNA) where: Base-Base interactions energy: -214.487 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.547 local terms energy: -105.897524 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.272 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -316.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.061502 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.217 local terms energy: -109.340659 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -301.714497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.714497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.714497 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -91.030 Base-Backbone interact. energy: -0.135 local terms energy: -101.700067 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -27.460 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: 287 Temperature: 1.100000 Total energy: -253.086915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086915 (E_RNA) where: Base-Base interactions energy: -170.841 where: short stacking energy: -86.042 Base-Backbone interact. energy: 0.788 local terms energy: -83.033332 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -273.300635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.300635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.300635 (E_RNA) where: Base-Base interactions energy: -188.394 where: short stacking energy: -76.113 Base-Backbone interact. energy: -1.186 local terms energy: -83.721283 where: bonds (distance) C4'-P energy: -7.502 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -12.915 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -255.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.259568 (E_RNA) where: Base-Base interactions energy: -170.446 where: short stacking energy: -74.948 Base-Backbone interact. energy: 0.168 local terms energy: -84.981418 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.132 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -181.532762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.532762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.532762 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.071 local terms energy: -69.464609 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -112.116264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.116264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.116264 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.215 local terms energy: -69.493032 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -89.954189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.954189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.954189 (E_RNA) where: Base-Base interactions energy: -30.653 where: short stacking energy: -31.253 Base-Backbone interact. energy: -1.493 local terms energy: -57.807314 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -330.260468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.260468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260468 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -102.024 Base-Backbone interact. energy: -1.145 local terms energy: -103.937378 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -28.548 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -321.984618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.984618 (E_RNA) where: Base-Base interactions energy: -211.710 where: short stacking energy: -94.610 Base-Backbone interact. energy: -1.206 local terms energy: -109.068057 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -316.967968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.967968 (E_RNA) where: Base-Base interactions energy: -223.085 where: short stacking energy: -99.011 Base-Backbone interact. energy: 0.741 local terms energy: -94.623078 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -296.804251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.804251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.804251 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.676 local terms energy: -94.315030 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -271.808428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.808428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.808428 (E_RNA) where: Base-Base interactions energy: -191.650 where: short stacking energy: -79.862 Base-Backbone interact. energy: -1.812 local terms energy: -78.346002 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -19.524 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -266.685215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.685215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.685215 (E_RNA) where: Base-Base interactions energy: -177.917 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.331 local terms energy: -88.437409 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -253.281482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.281482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.281482 (E_RNA) where: Base-Base interactions energy: -163.070 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.735 local terms energy: -89.476345 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -216.330098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.330098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.330098 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.149 local terms energy: -69.491766 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -5.902 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -97.494591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.494591 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -29.522 Base-Backbone interact. energy: 1.946 local terms energy: -63.973849 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -90.842516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.842516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.842516 (E_RNA) where: Base-Base interactions energy: -29.512 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.222 local terms energy: -61.108163 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -328.218311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.218311 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.029 local terms energy: -107.631007 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -326.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853945 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.093 local terms energy: -102.807053 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -312.250441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.250441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.250441 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.818 local terms energy: -106.539249 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -282.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270253 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -71.781 Base-Backbone interact. energy: -0.206 local terms energy: -89.263827 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -302.869005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869005 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -88.003 Base-Backbone interact. energy: -1.263 local terms energy: -106.933129 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -31.668 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -266.855362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.855362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855362 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.079 local terms energy: -85.071235 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -5.477 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -258.854187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.854187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.854187 (E_RNA) where: Base-Base interactions energy: -173.605 where: short stacking energy: -67.457 Base-Backbone interact. energy: 0.186 local terms energy: -85.434415 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -246.716018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716018 (E_RNA) where: Base-Base interactions energy: -158.904 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.319 local terms energy: -87.493218 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -26.971 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -96.920106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.920106 (E_RNA) where: Base-Base interactions energy: -30.020 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.308 local terms energy: -66.591870 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -95.276344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.276344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.276344 (E_RNA) where: Base-Base interactions energy: -45.197 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.743 local terms energy: -49.336733 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -330.255273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.255273 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.007 local terms energy: -114.684369 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -30.399 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -323.483003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.483003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.483003 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -97.199 Base-Backbone interact. energy: -1.299 local terms energy: -103.122205 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -28.687 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -290.527166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.527166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.527166 (E_RNA) where: Base-Base interactions energy: -203.703 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.974 local terms energy: -85.850300 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -308.341445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.341445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.341445 (E_RNA) where: Base-Base interactions energy: -211.576 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.100 local terms energy: -96.665305 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -269.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979958 (E_RNA) where: Base-Base interactions energy: -173.065 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.713 local terms energy: -96.202348 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -254.847715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.847715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847715 (E_RNA) where: Base-Base interactions energy: -168.797 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.129 local terms energy: -85.921161 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -19.209 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -237.853245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.853245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.853245 (E_RNA) where: Base-Base interactions energy: -151.292 where: short stacking energy: -57.036 Base-Backbone interact. energy: -0.420 local terms energy: -86.141870 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.635 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -239.904450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.904450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904450 (E_RNA) where: Base-Base interactions energy: -162.961 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.220 local terms energy: -76.723035 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -2.155 tors. eta vs tors. theta energy: -21.904 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -92.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.461754 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -19.702 Base-Backbone interact. energy: -0.580 local terms energy: -53.488273 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.631 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -99.921183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.921183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.921183 (E_RNA) where: Base-Base interactions energy: -32.306 where: short stacking energy: -31.101 Base-Backbone interact. energy: -0.273 local terms energy: -67.342030 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -4.459 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -329.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.498877 (E_RNA) where: Base-Base interactions energy: -220.925 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.011 local terms energy: -108.562456 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -30.423 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -327.565740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565740 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -100.843 Base-Backbone interact. energy: 0.265 local terms energy: -113.515438 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -292.495816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495816 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -80.896 Base-Backbone interact. energy: 2.427 local terms energy: -83.841135 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -17.612 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -315.154613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.154613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.154613 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.166 local terms energy: -97.581221 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -248.749976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.749976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.749976 (E_RNA) where: Base-Base interactions energy: -160.853 where: short stacking energy: -77.453 Base-Backbone interact. energy: -1.246 local terms energy: -86.650984 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -271.336933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.336933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.336933 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.970 local terms energy: -87.332263 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -22.879 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: 291 Temperature: 1.200000 Total energy: -209.080562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.080562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.080562 (E_RNA) where: Base-Base interactions energy: -125.943 where: short stacking energy: -54.384 Base-Backbone interact. energy: -1.246 local terms energy: -81.891425 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -241.497010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497010 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.105 local terms energy: -89.352435 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -18.310 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -103.730959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.730959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730959 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -35.256 Base-Backbone interact. energy: 0.800 local terms energy: -59.577422 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -3.098 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -100.734860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.734860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.734860 (E_RNA) where: Base-Base interactions energy: -40.102 where: short stacking energy: -28.776 Base-Backbone interact. energy: 0.903 local terms energy: -61.536590 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -329.915730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915730 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.010 local terms energy: -111.117106 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.418 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -323.924124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.924124 (E_RNA) where: Base-Base interactions energy: -215.854 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.001 local terms energy: -108.069657 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -27.515 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -313.026238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.026238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.026238 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.953 local terms energy: -94.224171 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.723 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -279.739110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.739110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.739110 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.011 local terms energy: -84.908388 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -277.514589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.514589 (E_RNA) where: Base-Base interactions energy: -191.614 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.017 local terms energy: -85.883614 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -248.023272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.023272 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.371 local terms energy: -79.915276 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -18.802 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -244.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855237 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.636 local terms energy: -84.618798 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -15.392 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -252.686673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.686673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.686673 (E_RNA) where: Base-Base interactions energy: -180.062 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.071 local terms energy: -72.553360 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -107.311207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.311207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.311207 (E_RNA) where: Base-Base interactions energy: -46.474 where: short stacking energy: -35.992 Base-Backbone interact. energy: -1.012 local terms energy: -59.825450 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -93.159679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.159679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.159679 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.368 local terms energy: -55.504645 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -327.763777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.763777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.763777 (E_RNA) where: Base-Base interactions energy: -220.721 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.823 local terms energy: -106.219962 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -331.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519884 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.041 local terms energy: -110.468757 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -32.380 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -309.676365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.676365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.676365 (E_RNA) where: Base-Base interactions energy: -211.448 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.145 local terms energy: -98.082829 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -305.747830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747830 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.004 local terms energy: -105.731398 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -269.595621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.595621 (E_RNA) where: Base-Base interactions energy: -186.749 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.128 local terms energy: -82.718906 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -243.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489275 (E_RNA) where: Base-Base interactions energy: -165.148 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.290 local terms energy: -78.051088 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -237.745400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.745400 (E_RNA) where: Base-Base interactions energy: -161.607 where: short stacking energy: -67.125 Base-Backbone interact. energy: 0.072 local terms energy: -76.210623 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -223.351256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.351256 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.118 local terms energy: -78.837819 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -92.647503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.647503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.647503 (E_RNA) where: Base-Base interactions energy: -24.276 where: short stacking energy: -24.276 Base-Backbone interact. energy: 0.254 local terms energy: -68.625854 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -98.002443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.002443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.002443 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.268 local terms energy: -54.519324 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -3.310 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -323.459279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.459279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.459279 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.691 local terms energy: -102.298200 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -318.562889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562889 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.018 local terms energy: -100.100508 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -323.417893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.417893 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.520 local terms energy: -107.838141 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.651 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -308.011096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.011096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.011096 (E_RNA) where: Base-Base interactions energy: -208.598 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.009 local terms energy: -99.403837 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.858 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: 294 Temperature: 1.100000 Total energy: -247.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.387181 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.388 local terms energy: -87.157420 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -248.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.524815 (E_RNA) where: Base-Base interactions energy: -159.615 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.373 local terms energy: -88.536254 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -21.862 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -239.591943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.591943 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.332 local terms energy: -80.150504 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -241.471931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.471931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.471931 (E_RNA) where: Base-Base interactions energy: -157.583 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.011 local terms energy: -83.878716 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -102.947605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.947605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947605 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.407 local terms energy: -59.721780 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -4.427 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -102.918715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.918715 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.343 local terms energy: -65.199903 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -6.147 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -326.781362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.781362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.781362 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -99.016 Base-Backbone interact. energy: -1.686 local terms energy: -107.972483 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -30.906 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -329.357656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357656 (E_RNA) where: Base-Base interactions energy: -217.856 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.163 local terms energy: -111.338548 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -324.945812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.945812 (E_RNA) where: Base-Base interactions energy: -219.455 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.001 local terms energy: -105.489749 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -304.141063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.141063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141063 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -90.409 Base-Backbone interact. energy: 0.189 local terms energy: -103.804398 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -258.701232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.701232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701232 (E_RNA) where: Base-Base interactions energy: -180.703 where: short stacking energy: -65.218 Base-Backbone interact. energy: 0.748 local terms energy: -78.746069 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -249.550393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.550393 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.965 local terms energy: -81.098751 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.239 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -263.375923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.375923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.375923 (E_RNA) where: Base-Base interactions energy: -171.903 where: short stacking energy: -69.353 Base-Backbone interact. energy: -0.482 local terms energy: -90.990761 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -22.387 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -281.858661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.858661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.858661 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.201 local terms energy: -95.769376 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -99.159826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.159826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.159826 (E_RNA) where: Base-Base interactions energy: -27.747 where: short stacking energy: -27.747 Base-Backbone interact. energy: -0.128 local terms energy: -71.284677 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -105.850596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850596 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -39.710 Base-Backbone interact. energy: -0.332 local terms energy: -60.537335 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -331.008855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.008855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.008855 (E_RNA) where: Base-Base interactions energy: -220.089 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.379 local terms energy: -110.541150 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -31.097 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -314.543937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.543937 (E_RNA) where: Base-Base interactions energy: -218.533 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.062 local terms energy: -95.948600 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.022 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -317.422004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422004 (E_RNA) where: Base-Base interactions energy: -219.797 where: short stacking energy: -96.460 Base-Backbone interact. energy: -2.039 local terms energy: -95.585983 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -305.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.844966 (E_RNA) where: Base-Base interactions energy: -203.403 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.001 local terms energy: -102.441782 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -239.441164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.441164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.441164 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.506 local terms energy: -89.299619 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -241.013207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.013207 (E_RNA) where: Base-Base interactions energy: -162.611 where: short stacking energy: -71.481 Base-Backbone interact. energy: -0.070 local terms energy: -78.332201 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -16.795 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -261.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.852563 (E_RNA) where: Base-Base interactions energy: -169.397 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.590 local terms energy: -91.866297 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -231.474757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474757 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -74.449 Base-Backbone interact. energy: -0.395 local terms energy: -82.193935 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -99.475567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475567 (E_RNA) where: Base-Base interactions energy: -33.268 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.344 local terms energy: -65.863296 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.017 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -86.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.790747 (E_RNA) where: Base-Base interactions energy: -28.493 where: short stacking energy: -24.662 Base-Backbone interact. energy: -0.644 local terms energy: -57.654070 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -2.956 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -324.970920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.970920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.970920 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.181 local terms energy: -107.666460 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -323.595801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.595801 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.008 local terms energy: -106.041978 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -315.681650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.681650 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.960 local terms energy: -106.660452 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -305.493126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.493126 (E_RNA) where: Base-Base interactions energy: -205.779 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.506 local terms energy: -99.208686 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -242.347730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.347730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347730 (E_RNA) where: Base-Base interactions energy: -148.379 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.205 local terms energy: -93.763604 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -278.771696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.771696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.771696 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.036 local terms energy: -95.374183 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -25.443 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: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -274.425357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.425357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425357 (E_RNA) where: Base-Base interactions energy: -187.789 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.722 local terms energy: -85.913809 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -27.731 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -209.391624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.391624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391624 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -57.394 Base-Backbone interact. energy: -0.232 local terms energy: -77.092209 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -96.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.664963 (E_RNA) where: Base-Base interactions energy: -35.949 where: short stacking energy: -27.075 Base-Backbone interact. energy: -0.148 local terms energy: -60.568078 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: 0.879 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -94.180241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.180241 (E_RNA) where: Base-Base interactions energy: -25.845 where: short stacking energy: -21.375 Base-Backbone interact. energy: -0.192 local terms energy: -68.142999 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.419 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -320.073497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.073497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.073497 (E_RNA) where: Base-Base interactions energy: -217.805 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.984 local terms energy: -101.284542 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -29.717 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: 298 Temperature: 0.950000 Total energy: -318.842026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.842026 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.000 local terms energy: -98.525197 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -27.732 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -316.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.195002 (E_RNA) where: Base-Base interactions energy: -213.888 where: short stacking energy: -92.577 Base-Backbone interact. energy: -1.183 local terms energy: -101.123858 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -305.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.661093 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.370 local terms energy: -99.887993 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -287.788009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.788009 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.185 local terms energy: -93.115139 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -224.348011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.348011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.348011 (E_RNA) where: Base-Base interactions energy: -146.848 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.309 local terms energy: -77.191053 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -277.674219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.674219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.674219 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -84.049 Base-Backbone interact. energy: 2.958 local terms energy: -90.240093 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -203.723502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723502 (E_RNA) where: Base-Base interactions energy: -125.759 where: short stacking energy: -52.163 Base-Backbone interact. energy: 0.129 local terms energy: -78.093633 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -11.060 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -97.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228335 (E_RNA) where: Base-Base interactions energy: -32.332 where: short stacking energy: -26.247 Base-Backbone interact. energy: -0.303 local terms energy: -64.593150 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: 0.825 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -96.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.255091 (E_RNA) where: Base-Base interactions energy: -34.085 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.519 local terms energy: -61.651273 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -333.585855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585855 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.150 local terms energy: -113.296534 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -18.399 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -320.063487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.063487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063487 (E_RNA) where: Base-Base interactions energy: -215.801 where: short stacking energy: -94.821 Base-Backbone interact. energy: 0.296 local terms energy: -104.557839 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -314.550214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.550214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.550214 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.047 local terms energy: -102.097825 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -305.177934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177934 (E_RNA) where: Base-Base interactions energy: -208.777 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.879 local terms energy: -95.522661 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -283.625198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.625198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.625198 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.836 local terms energy: -99.892448 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -26.906 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -274.051051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.051051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.051051 (E_RNA) where: Base-Base interactions energy: -193.771 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.427 local terms energy: -79.853711 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.515 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: 299 Temperature: 1.200000 Total energy: -224.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.394190 (E_RNA) where: Base-Base interactions energy: -134.467 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.031 local terms energy: -89.895348 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -197.070557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.070557 (E_RNA) where: Base-Base interactions energy: -124.738 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.064 local terms energy: -72.269095 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -12.255 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -96.910885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.910885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.910885 (E_RNA) where: Base-Base interactions energy: -37.594 where: short stacking energy: -19.460 Base-Backbone interact. energy: -0.381 local terms energy: -58.935657 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -6.149 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -100.730167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730167 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.345 local terms energy: -65.145037 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -327.500357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.500357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500357 (E_RNA) where: Base-Base interactions energy: -221.653 where: short stacking energy: -103.843 Base-Backbone interact. energy: -2.125 local terms energy: -103.722579 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -318.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.169352 (E_RNA) where: Base-Base interactions energy: -208.640 where: short stacking energy: -94.841 Base-Backbone interact. energy: -1.640 local terms energy: -107.889523 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.053 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -311.603691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.603691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.603691 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.518 local terms energy: -101.947130 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.270 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -304.245293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.245293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.245293 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.000 local terms energy: -101.232748 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -297.327476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.327476 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.046 local terms energy: -103.428938 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -269.416841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.416841 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.218 local terms energy: -83.542979 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -232.056538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.056538 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -75.396 Base-Backbone interact. energy: 1.489 local terms energy: -71.091754 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -22.735 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -209.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.610676 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.143 local terms energy: -80.708662 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -14.791 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -112.658171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.658171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.658171 (E_RNA) where: Base-Base interactions energy: -46.838 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.051 local terms energy: -65.769132 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -99.317319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.317319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.317319 (E_RNA) where: Base-Base interactions energy: -46.239 where: short stacking energy: -33.897 Base-Backbone interact. energy: 2.775 local terms energy: -55.852864 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: 4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -325.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.456234 (E_RNA) where: Base-Base interactions energy: -221.536 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.821 local terms energy: -103.099989 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -32.183 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -321.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.772946 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.401 local terms energy: -100.611868 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -26.902 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -311.850869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.850869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850869 (E_RNA) where: Base-Base interactions energy: -207.759 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.396 local terms energy: -103.695291 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -312.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.584126 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.072 local terms energy: -103.572145 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.247 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: 301 Temperature: 1.100000 Total energy: -287.557116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.557116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.557116 (E_RNA) where: Base-Base interactions energy: -196.782 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.347 local terms energy: -90.427520 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -249.067549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.067549 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -71.632 Base-Backbone interact. energy: -0.081 local terms energy: -83.724512 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -272.264599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.264599 (E_RNA) where: Base-Base interactions energy: -178.634 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.521 local terms energy: -93.109861 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -269.238711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.238711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.238711 (E_RNA) where: Base-Base interactions energy: -175.306 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.100 local terms energy: -93.832696 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -23.349 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -92.193360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193360 (E_RNA) where: Base-Base interactions energy: -29.141 where: short stacking energy: -29.141 Base-Backbone interact. energy: -0.452 local terms energy: -62.600334 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -88.374759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.374759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.374759 (E_RNA) where: Base-Base interactions energy: -24.828 where: short stacking energy: -24.828 Base-Backbone interact. energy: -0.114 local terms energy: -63.432878 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -327.081939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.081939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.081939 (E_RNA) where: Base-Base interactions energy: -223.768 where: short stacking energy: -99.233 Base-Backbone interact. energy: -2.028 local terms energy: -101.286028 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -28.746 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -323.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.149867 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.942 local terms energy: -105.748886 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -31.505 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -300.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585301 (E_RNA) where: Base-Base interactions energy: -204.819 where: short stacking energy: -91.423 Base-Backbone interact. energy: -1.357 local terms energy: -94.409277 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -306.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.190523 (E_RNA) where: Base-Base interactions energy: -213.293 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.097 local terms energy: -92.800448 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -288.509402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.509402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.509402 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.117 local terms energy: -90.874042 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -234.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.922157 (E_RNA) where: Base-Base interactions energy: -139.227 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.038 local terms energy: -95.656607 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -12.830 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -280.057866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.057866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.057866 (E_RNA) where: Base-Base interactions energy: -181.412 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.278 local terms energy: -98.368018 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -269.260835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.260835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.260835 (E_RNA) where: Base-Base interactions energy: -175.345 where: short stacking energy: -76.008 Base-Backbone interact. energy: -1.019 local terms energy: -92.896570 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -23.645 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -106.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.752296 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -37.352 Base-Backbone interact. energy: -0.171 local terms energy: -69.188502 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -107.289864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.289864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.289864 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.435 local terms energy: -70.939710 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -326.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.011415 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.935 local terms energy: -106.513731 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.126 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -318.718422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718422 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.107 local terms energy: -105.346017 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -326.665762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665762 (E_RNA) where: Base-Base interactions energy: -220.193 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.294 local terms energy: -106.179054 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -301.158690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.158690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.158690 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.013 local terms energy: -93.813432 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -292.649142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.649142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.649142 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.320 local terms energy: -88.448203 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.916 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -254.360156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.360156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.360156 (E_RNA) where: Base-Base interactions energy: -172.023 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.167 local terms energy: -82.169863 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -222.085836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.085836 (E_RNA) where: Base-Base interactions energy: -143.372 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.035 local terms energy: -78.679356 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -232.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.197896 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -70.406 Base-Backbone interact. energy: -0.254 local terms energy: -74.116539 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -20.754 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -99.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.321475 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.241 local terms energy: -64.911019 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -8.228 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -96.495891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.495891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.495891 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.151 local terms energy: -63.365561 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.747 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -330.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291469 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.511 local terms energy: -107.646058 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.696 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -314.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.801707 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.104 local terms energy: -106.473999 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.757 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -309.217338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.217338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.217338 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -90.633 Base-Backbone interact. energy: -2.784 local terms energy: -102.527608 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -27.687 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -308.552917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.552917 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.622 local terms energy: -106.803123 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -295.747762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.747762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.747762 (E_RNA) where: Base-Base interactions energy: -198.843 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.006 local terms energy: -96.897868 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -28.194 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -214.419905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419905 (E_RNA) where: Base-Base interactions energy: -128.643 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.091 local terms energy: -85.686620 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -220.623773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623773 (E_RNA) where: Base-Base interactions energy: -148.234 where: short stacking energy: -56.740 Base-Backbone interact. energy: -0.333 local terms energy: -72.056142 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -204.341920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.341920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.341920 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.117 local terms energy: -75.033177 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -104.950976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.950976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950976 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.313 local terms energy: -58.341376 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -97.141257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.141257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.141257 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.147 local terms energy: -68.456205 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -326.207252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207252 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.001 local terms energy: -112.690703 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -316.034804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.034804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.034804 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.287 local terms energy: -105.431114 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -30.570 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -307.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.875170 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -95.105 Base-Backbone interact. energy: -1.132 local terms energy: -101.183327 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -24.223 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -309.361992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361992 (E_RNA) where: Base-Base interactions energy: -204.538 where: short stacking energy: -97.154 Base-Backbone interact. energy: -1.183 local terms energy: -103.641429 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.651 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -297.745099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.745099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.745099 (E_RNA) where: Base-Base interactions energy: -198.386 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.640 local terms energy: -98.719378 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -265.620515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.620515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.620515 (E_RNA) where: Base-Base interactions energy: -173.181 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.399 local terms energy: -92.040469 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -19.388 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -234.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.676045 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.880 local terms energy: -82.227565 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -199.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006546 (E_RNA) where: Base-Base interactions energy: -131.763 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.255 local terms energy: -66.988906 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -97.270848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.270848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270848 (E_RNA) where: Base-Base interactions energy: -32.563 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.425 local terms energy: -64.282120 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.660 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -96.899352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.899352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.899352 (E_RNA) where: Base-Base interactions energy: -38.030 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.199 local terms energy: -58.670443 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -323.424271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.424271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.424271 (E_RNA) where: Base-Base interactions energy: -220.530 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.043 local terms energy: -102.851338 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -322.111207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.111207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.111207 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -95.047 Base-Backbone interact. energy: -0.013 local terms energy: -108.788524 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -312.580853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.580853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.580853 (E_RNA) where: Base-Base interactions energy: -207.876 where: short stacking energy: -92.715 Base-Backbone interact. energy: -1.403 local terms energy: -103.302152 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -28.507 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -289.817500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.817500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.817500 (E_RNA) where: Base-Base interactions energy: -193.828 where: short stacking energy: -87.526 Base-Backbone interact. energy: 0.161 local terms energy: -96.150548 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -12.252 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -304.487110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.487110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.487110 (E_RNA) where: Base-Base interactions energy: -204.638 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.013 local terms energy: -99.836289 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -245.417925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.417925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.417925 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -67.876 Base-Backbone interact. energy: 3.275 local terms energy: -82.060218 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -16.151 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -220.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788916 (E_RNA) where: Base-Base interactions energy: -143.093 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.272 local terms energy: -77.423968 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -201.164606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.164606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.164606 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.787 local terms energy: -76.965784 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -102.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.470724 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -38.390 Base-Backbone interact. energy: 4.002 local terms energy: -68.082317 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -99.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.101804 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.082 local terms energy: -64.782353 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -331.488699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488699 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.202 local terms energy: -112.119240 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -29.181 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -312.719255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.719255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.719255 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.152 local terms energy: -104.950854 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.655 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -317.163425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.163425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.163425 (E_RNA) where: Base-Base interactions energy: -218.631 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.475 local terms energy: -98.057237 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -305.934791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.934791 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.665 local terms energy: -99.562759 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -29.315 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -304.140081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.140081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.140081 (E_RNA) where: Base-Base interactions energy: -203.792 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.176 local terms energy: -100.172408 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -27.299 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -234.639866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.639866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.639866 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.503 local terms energy: -76.023512 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -14.521 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -234.769399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.769399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.769399 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.032 local terms energy: -82.052416 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -199.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.922222 (E_RNA) where: Base-Base interactions energy: -123.720 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.113 local terms energy: -76.089018 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -101.262840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.262840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.262840 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.030 local terms energy: -59.891019 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -5.853 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -108.254707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.254707 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.105 local terms energy: -66.107360 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -4.758 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -325.184670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184670 (E_RNA) where: Base-Base interactions energy: -212.027 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.298 local terms energy: -112.859884 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -28.689 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -320.144997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.144997 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.180 local terms energy: -95.733563 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -318.642057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.642057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.642057 (E_RNA) where: Base-Base interactions energy: -217.418 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.012 local terms energy: -101.212362 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -311.568107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.568107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.568107 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.007 local terms energy: -96.122109 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -23.803 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -293.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633214 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.111 local terms energy: -94.279254 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -204.766134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.766134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.766134 (E_RNA) where: Base-Base interactions energy: -134.371 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.057 local terms energy: -70.339015 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -257.261106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.261106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261106 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -70.414 Base-Backbone interact. energy: -0.091 local terms energy: -86.558718 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -9.410 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -187.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.101201 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.025 local terms energy: -75.133569 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -15.730 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -103.290210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290210 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.173 local terms energy: -64.274726 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -16.120 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -102.469154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.469154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.469154 (E_RNA) where: Base-Base interactions energy: -38.781 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.497 local terms energy: -63.190636 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -328.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.215261 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.618 local terms energy: -103.428949 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -14.862 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -320.156734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.156734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.156734 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -96.706 Base-Backbone interact. energy: -1.077 local terms energy: -102.983536 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -310.072333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072333 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.307 local terms energy: -102.825303 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -318.596067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.596067 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.890 local terms energy: -101.173522 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.967 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -299.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.619373 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.173 local terms energy: -96.963530 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -28.512 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -268.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.165499 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -77.388 Base-Backbone interact. energy: 0.500 local terms energy: -85.630145 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -201.360191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.360191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.360191 (E_RNA) where: Base-Base interactions energy: -128.935 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.104 local terms energy: -72.320643 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -195.907124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.907124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.907124 (E_RNA) where: Base-Base interactions energy: -122.715 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.634 local terms energy: -72.557400 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -12.703 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -102.236337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.236337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.236337 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.345 local terms energy: -59.687935 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -8.101 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -92.770377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.770377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.770377 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.207 local terms energy: -59.691049 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -14.997 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -328.333896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.333896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.333896 (E_RNA) where: Base-Base interactions energy: -219.742 where: short stacking energy: -99.186 Base-Backbone interact. energy: -1.499 local terms energy: -107.092576 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -29.052 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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -315.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714835 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.073 local terms energy: -105.640409 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -29.621 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -320.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.255291 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.004 local terms energy: -103.071603 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -27.257 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -307.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238430 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.047 local terms energy: -104.601521 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -298.485422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.485422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.485422 (E_RNA) where: Base-Base interactions energy: -198.619 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.001 local terms energy: -99.865517 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -303.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.292915 (E_RNA) where: Base-Base interactions energy: -198.788 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.232 local terms energy: -104.273175 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -17.075 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -217.916693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.916693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916693 (E_RNA) where: Base-Base interactions energy: -143.020 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.065 local terms energy: -74.830962 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -13.001 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -190.884719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884719 (E_RNA) where: Base-Base interactions energy: -112.817 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.596 local terms energy: -77.472072 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -110.903182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.903182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.903182 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.154 local terms energy: -78.660203 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -10.627 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -93.616134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.616134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.616134 (E_RNA) where: Base-Base interactions energy: -35.224 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.062 local terms energy: -58.329309 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -326.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389533 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -102.500 Base-Backbone interact. energy: -1.215 local terms energy: -104.896656 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -10.530 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -320.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.549585 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -99.946 Base-Backbone interact. energy: -1.443 local terms energy: -99.723577 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -320.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.113983 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.163 local terms energy: -102.645838 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -16.779 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -305.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.425431 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.076 local terms energy: -95.370020 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.981 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -293.308936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.308936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.308936 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.179 local terms energy: -93.965707 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -306.426601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426601 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.253 local terms energy: -94.477840 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -236.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.361596 (E_RNA) where: Base-Base interactions energy: -156.875 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.334 local terms energy: -79.152622 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -16.512 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -207.142088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.142088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.142088 (E_RNA) where: Base-Base interactions energy: -133.062 where: short stacking energy: -51.511 Base-Backbone interact. energy: -0.274 local terms energy: -73.806291 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -7.071 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -104.884737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.884737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.884737 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -31.699 Base-Backbone interact. energy: -1.317 local terms energy: -62.515696 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -99.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.608522 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.409 local terms energy: -63.394149 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -12.491 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -324.928229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.928229 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -94.470 Base-Backbone interact. energy: -1.020 local terms energy: -114.107473 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -306.270819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.270819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.270819 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -94.321 Base-Backbone interact. energy: 0.162 local terms energy: -100.918724 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -28.310 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -309.109436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.109436 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.378 local terms energy: -101.640838 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -314.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058781 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -87.070 Base-Backbone interact. energy: 0.382 local terms energy: -107.616444 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.510 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -306.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.556523 (E_RNA) where: Base-Base interactions energy: -205.031 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.000 local terms energy: -101.525390 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -29.293 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -256.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.966299 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.093 local terms energy: -83.884277 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -244.869301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.869301 (E_RNA) where: Base-Base interactions energy: -162.614 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.098 local terms energy: -82.157027 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -213.554115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554115 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.477 local terms energy: -69.435693 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -105.923003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923003 (E_RNA) where: Base-Base interactions energy: -43.377 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.221 local terms energy: -62.325076 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -10.996 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -94.104093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.104093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.104093 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -15.318 Base-Backbone interact. energy: -0.356 local terms energy: -59.620742 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -327.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.880161 (E_RNA) where: Base-Base interactions energy: -224.111 where: short stacking energy: -98.387 Base-Backbone interact. energy: 1.574 local terms energy: -105.343451 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.556 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -329.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.681172 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.020 local terms energy: -103.852843 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -30.953 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -312.041396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.041396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.041396 (E_RNA) where: Base-Base interactions energy: -210.130 where: short stacking energy: -97.701 Base-Backbone interact. energy: -1.341 local terms energy: -100.570179 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -25.417 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -301.742140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.742140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.742140 (E_RNA) where: Base-Base interactions energy: -203.810 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.004 local terms energy: -97.927788 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -299.949846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.949846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.949846 (E_RNA) where: Base-Base interactions energy: -200.810 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.794 local terms energy: -98.345407 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.243 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -290.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.177759 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -85.890 Base-Backbone interact. energy: -1.013 local terms energy: -97.974062 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -232.104431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.104431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.104431 (E_RNA) where: Base-Base interactions energy: -148.277 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.477 local terms energy: -83.349904 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -183.315628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.315628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.315628 (E_RNA) where: Base-Base interactions energy: -114.917 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.236 local terms energy: -68.162825 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -99.110643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110643 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.127 local terms energy: -58.259974 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -95.718572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.718572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.718572 (E_RNA) where: Base-Base interactions energy: -32.452 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.382 local terms energy: -62.885011 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -334.310996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.310996 (E_RNA) where: Base-Base interactions energy: -221.828 where: short stacking energy: -106.182 Base-Backbone interact. energy: -2.524 local terms energy: -109.959193 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -316.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.345939 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -88.243 Base-Backbone interact. energy: -0.862 local terms energy: -106.254980 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -15.965 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -316.444848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.444848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.444848 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.156 local terms energy: -106.365245 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -316.620753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.620753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.620753 (E_RNA) where: Base-Base interactions energy: -206.475 where: short stacking energy: -101.172 Base-Backbone interact. energy: -2.239 local terms energy: -107.907004 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.942 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -297.807121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.807121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807121 (E_RNA) where: Base-Base interactions energy: -205.785 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.199 local terms energy: -91.822688 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -284.787830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.787830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.787830 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.133 local terms energy: -95.392268 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -29.584 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -240.236736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.236736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.236736 (E_RNA) where: Base-Base interactions energy: -165.220 where: short stacking energy: -71.968 Base-Backbone interact. energy: 0.482 local terms energy: -75.498582 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -215.658072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.658072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.658072 (E_RNA) where: Base-Base interactions energy: -136.681 where: short stacking energy: -55.142 Base-Backbone interact. energy: -1.090 local terms energy: -77.887657 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -13.894 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -101.850937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850937 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.549 local terms energy: -65.359139 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -92.350961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.350961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.350961 (E_RNA) where: Base-Base interactions energy: -29.842 where: short stacking energy: -29.842 Base-Backbone interact. energy: -0.212 local terms energy: -62.296592 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -327.936004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936004 (E_RNA) where: Base-Base interactions energy: -224.319 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.340 local terms energy: -103.276910 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -32.077 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: 315 Temperature: 0.950000 Total energy: -317.710963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.710963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.710963 (E_RNA) where: Base-Base interactions energy: -213.255 where: short stacking energy: -94.073 Base-Backbone interact. energy: -1.236 local terms energy: -103.219750 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -309.418495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.418495 (E_RNA) where: Base-Base interactions energy: -211.704 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.433 local terms energy: -97.281872 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -296.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.686836 (E_RNA) where: Base-Base interactions energy: -197.811 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.272 local terms energy: -98.603611 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -313.192951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.192951 (E_RNA) where: Base-Base interactions energy: -210.780 where: short stacking energy: -96.899 Base-Backbone interact. energy: -1.056 local terms energy: -101.356960 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.757 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -251.415620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.415620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.415620 (E_RNA) where: Base-Base interactions energy: -168.435 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.188 local terms energy: -82.792572 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -275.199409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.199409 (E_RNA) where: Base-Base interactions energy: -180.341 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.076 local terms energy: -94.782444 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.566 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -224.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.168262 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -56.566 Base-Backbone interact. energy: -1.018 local terms energy: -75.426984 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -97.417606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.417606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.417606 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -31.008 Base-Backbone interact. energy: 1.740 local terms energy: -56.534138 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -1.551 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -89.335111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.335111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.335111 (E_RNA) where: Base-Base interactions energy: -37.943 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.368 local terms energy: -51.024789 where: bonds (distance) C4'-P energy: -7.950 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -324.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.750960 (E_RNA) where: Base-Base interactions energy: -219.008 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.771 local terms energy: -104.971833 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -326.358433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.358433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.358433 (E_RNA) where: Base-Base interactions energy: -218.949 where: short stacking energy: -101.397 Base-Backbone interact. energy: -1.887 local terms energy: -105.521743 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.248 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -291.498311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.498311 (E_RNA) where: Base-Base interactions energy: -205.436 where: short stacking energy: -95.030 Base-Backbone interact. energy: 0.166 local terms energy: -86.228412 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -306.363330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.363330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.363330 (E_RNA) where: Base-Base interactions energy: -215.136 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.002 local terms energy: -91.225654 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -28.288 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -294.721906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721906 (E_RNA) where: Base-Base interactions energy: -195.531 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.053 local terms energy: -99.137426 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -24.250 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -240.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.392860 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.196 local terms energy: -82.801270 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -263.993943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.993943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.993943 (E_RNA) where: Base-Base interactions energy: -182.807 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.002 local terms energy: -81.184233 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -27.086 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -219.587493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.587493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.587493 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.998 local terms energy: -77.919684 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -11.711 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -91.492359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.492359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.492359 (E_RNA) where: Base-Base interactions energy: -28.823 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.243 local terms energy: -62.426250 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -89.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.915424 (E_RNA) where: Base-Base interactions energy: -18.454 where: short stacking energy: -18.156 Base-Backbone interact. energy: 0.124 local terms energy: -71.584875 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -327.122613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.122613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.122613 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -99.175 Base-Backbone interact. energy: 0.482 local terms energy: -104.593047 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -327.240567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240567 (E_RNA) where: Base-Base interactions energy: -220.586 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.653 local terms energy: -106.001208 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -291.435440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.435440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.435440 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.078 local terms energy: -97.107565 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -310.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728561 (E_RNA) where: Base-Base interactions energy: -211.897 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.516 local terms energy: -98.315861 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -301.358827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.358827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.358827 (E_RNA) where: Base-Base interactions energy: -203.986 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.257 local terms energy: -97.115689 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -279.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.233997 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.043 local terms energy: -93.590819 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -239.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.589747 (E_RNA) where: Base-Base interactions energy: -142.380 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.351 local terms energy: -96.858634 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -21.400 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -101.960206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.960206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.960206 (E_RNA) where: Base-Base interactions energy: -40.079 where: short stacking energy: -40.079 Base-Backbone interact. energy: -1.137 local terms energy: -60.744239 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -197.539908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.539908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.539908 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.163 local terms energy: -65.418219 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -103.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.401289 (E_RNA) where: Base-Base interactions energy: -35.605 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.259 local terms energy: -67.538167 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -6.115 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -329.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687960 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.717 local terms energy: -108.189337 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -318.718405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718405 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -99.645 Base-Backbone interact. energy: -0.000 local terms energy: -105.149848 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -317.679239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679239 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -95.805 Base-Backbone interact. energy: 0.845 local terms energy: -103.968171 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.540 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -308.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.069408 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.281 local terms energy: -102.343381 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -28.723 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -304.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195336 (E_RNA) where: Base-Base interactions energy: -201.850 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.066 local terms energy: -102.278744 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -13.374 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -301.285746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285746 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.001 local terms energy: -96.834490 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.620 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -219.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.168280 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.094 local terms energy: -77.795513 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -103.070761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.070761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.070761 (E_RNA) where: Base-Base interactions energy: -39.674 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.393 local terms energy: -63.003977 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -3.168 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -103.586427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.586427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.586427 (E_RNA) where: Base-Base interactions energy: -44.081 where: short stacking energy: -42.585 Base-Backbone interact. energy: -0.377 local terms energy: -59.128203 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -11.760 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -230.305686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.305686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305686 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.096 local terms energy: -75.848466 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -16.947 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -326.190723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.190723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.190723 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.003 local terms energy: -105.646734 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -31.212 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -321.533561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.533561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.533561 (E_RNA) where: Base-Base interactions energy: -212.917 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.532 local terms energy: -108.083932 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -31.346 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -303.118203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.118203 (E_RNA) where: Base-Base interactions energy: -194.639 where: short stacking energy: -91.056 Base-Backbone interact. energy: -1.418 local terms energy: -107.061011 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -319.669602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.669602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.669602 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.194 local terms energy: -107.553882 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.589 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -314.979985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.979985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979985 (E_RNA) where: Base-Base interactions energy: -213.780 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.599 local terms energy: -100.601201 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -30.405 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -290.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.738313 (E_RNA) where: Base-Base interactions energy: -195.184 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.328 local terms energy: -95.226310 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -28.441 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: 319 Temperature: 1.200000 Total energy: -242.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471947 (E_RNA) where: Base-Base interactions energy: -151.569 where: short stacking energy: -66.894 Base-Backbone interact. energy: -0.453 local terms energy: -90.449942 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -119.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.059933 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.196 local terms energy: -77.500984 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.719 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -116.474049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.474049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.474049 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.388 local terms energy: -68.722411 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -11.119 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -173.708946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.708946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.708946 (E_RNA) where: Base-Base interactions energy: -100.396 where: short stacking energy: -51.693 Base-Backbone interact. energy: -1.214 local terms energy: -72.098899 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -329.706829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706829 (E_RNA) where: Base-Base interactions energy: -216.318 where: short stacking energy: -97.506 Base-Backbone interact. energy: -1.609 local terms energy: -111.778856 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -317.824063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.824063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.824063 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -94.783 Base-Backbone interact. energy: -2.004 local terms energy: -106.153878 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -315.134243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.134243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.134243 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -99.845 Base-Backbone interact. energy: 0.039 local terms energy: -98.821739 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -27.079 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: 320 Temperature: 1.050000 Total energy: -308.352222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.352222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.352222 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -93.771 Base-Backbone interact. energy: 0.022 local terms energy: -99.396013 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -302.927201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927201 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.393 local terms energy: -91.489422 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -274.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.459846 (E_RNA) where: Base-Base interactions energy: -195.312 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.117 local terms energy: -79.031077 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -231.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.094195 (E_RNA) where: Base-Base interactions energy: -149.331 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.054 local terms energy: -81.708835 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -105.893600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893600 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -29.672 Base-Backbone interact. energy: 1.347 local terms energy: -74.091154 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.133 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -116.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.965233 (E_RNA) where: Base-Base interactions energy: -44.480 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.371 local terms energy: -72.114180 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -102.849700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.849700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.849700 (E_RNA) where: Base-Base interactions energy: -48.260 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.231 local terms energy: -54.358781 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -326.941944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941944 (E_RNA) where: Base-Base interactions energy: -218.234 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.050 local terms energy: -108.657676 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -326.476566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.476566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.476566 (E_RNA) where: Base-Base interactions energy: -222.546 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.728 local terms energy: -103.202549 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -300.250662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.250662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.250662 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.045 local terms energy: -91.693345 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.238 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -314.140553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.140553 (E_RNA) where: Base-Base interactions energy: -205.466 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.009 local terms energy: -108.665569 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -300.923644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.923644 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -86.914 Base-Backbone interact. energy: -1.331 local terms energy: -98.373325 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -14.016 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -251.598907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.598907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.598907 (E_RNA) where: Base-Base interactions energy: -161.628 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.028 local terms energy: -89.943296 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -272.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134543 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.034 local terms energy: -91.083238 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -122.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.109665 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -41.106 Base-Backbone interact. energy: 1.404 local terms energy: -69.650064 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -108.750683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.750683 (E_RNA) where: Base-Base interactions energy: -48.777 where: short stacking energy: -48.224 Base-Backbone interact. energy: 0.162 local terms energy: -60.135769 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -95.806152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.806152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.806152 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -38.507 Base-Backbone interact. energy: 1.943 local terms energy: -55.981870 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -321.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.380300 (E_RNA) where: Base-Base interactions energy: -216.176 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.012 local terms energy: -105.192151 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.769 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: 322 Temperature: 0.950000 Total energy: -325.001925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.001925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.001925 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.288 local terms energy: -104.485469 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.388 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: 322 Temperature: 1.000000 Total energy: -313.508252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508252 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -95.912 Base-Backbone interact. energy: -0.033 local terms energy: -99.393781 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.038 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -310.413817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.413817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.413817 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.573 local terms energy: -102.942371 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.791 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -280.692667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692667 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.263 local terms energy: -98.639668 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.624 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: 322 Temperature: 1.150000 Total energy: -302.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.097645 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.695 local terms energy: -107.657939 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.121 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -248.179931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179931 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.012 local terms energy: -98.008340 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -128.358367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.358367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.358367 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.205 local terms energy: -65.635524 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -105.944241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.944241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944241 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.233 local terms energy: -61.674290 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -97.790894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.790894 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.332 local terms energy: -55.225757 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -8.068 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.169 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -323.716364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.716364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.716364 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.066 local terms energy: -108.992310 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -29.785 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -321.056071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.056071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.056071 (E_RNA) where: Base-Base interactions energy: -211.869 where: short stacking energy: -91.510 Base-Backbone interact. energy: -1.814 local terms energy: -107.373102 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -322.895178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.895178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.895178 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.432 local terms energy: -104.182666 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -306.660730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660730 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -90.309 Base-Backbone interact. energy: -0.162 local terms energy: -108.158935 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -283.981947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.981947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981947 (E_RNA) where: Base-Base interactions energy: -192.119 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.013 local terms energy: -91.850422 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -24.273 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -293.286453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.286453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.286453 (E_RNA) where: Base-Base interactions energy: -200.990 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.007 local terms energy: -92.289003 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -250.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.951465 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.698 local terms energy: -77.606639 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -20.625 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -121.960573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.960573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.960573 (E_RNA) where: Base-Base interactions energy: -50.400 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.058 local terms energy: -71.502877 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -113.581690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.581690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.581690 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.600 local terms energy: -61.859510 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -7.289 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -116.761619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.761619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.761619 (E_RNA) where: Base-Base interactions energy: -59.070 where: short stacking energy: -33.846 Base-Backbone interact. energy: -0.200 local terms energy: -57.491497 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -334.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.409058 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.707 local terms energy: -112.682870 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -323.444367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444367 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.094 local terms energy: -101.440582 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -311.559032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.559032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.559032 (E_RNA) where: Base-Base interactions energy: -216.668 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.157 local terms energy: -94.734859 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -25.945 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -314.417117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.417117 (E_RNA) where: Base-Base interactions energy: -210.444 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.798 local terms energy: -103.174969 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -29.537 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -292.594960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.594960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.594960 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -86.680 Base-Backbone interact. energy: -1.329 local terms energy: -88.457140 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.977 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -270.645389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.645389 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.756 local terms energy: -89.139399 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -251.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297356 (E_RNA) where: Base-Base interactions energy: -158.331 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.163 local terms energy: -92.803974 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -19.285 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -102.715970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.715970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.715970 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -37.414 Base-Backbone interact. energy: -1.210 local terms energy: -62.257402 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -132.072877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.072877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.072877 (E_RNA) where: Base-Base interactions energy: -68.896 where: short stacking energy: -54.361 Base-Backbone interact. energy: 3.399 local terms energy: -66.575717 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -86.081538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.081538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.081538 (E_RNA) where: Base-Base interactions energy: -29.994 where: short stacking energy: -21.934 Base-Backbone interact. energy: -0.437 local terms energy: -55.651394 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -331.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.384573 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -100.664 Base-Backbone interact. energy: 0.600 local terms energy: -109.240101 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -326.566142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.566142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.566142 (E_RNA) where: Base-Base interactions energy: -218.798 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.401 local terms energy: -107.367306 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -32.139 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -312.083562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.083562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.083562 (E_RNA) where: Base-Base interactions energy: -211.869 where: short stacking energy: -94.670 Base-Backbone interact. energy: -0.048 local terms energy: -100.166782 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -296.752284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.752284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.752284 (E_RNA) where: Base-Base interactions energy: -199.904 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.074 local terms energy: -96.774282 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -292.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.670432 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -86.079 Base-Backbone interact. energy: 0.894 local terms energy: -96.399755 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -17.590 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -275.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.349423 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.339 local terms energy: -87.884146 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -238.692293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.692293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.692293 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -69.095 Base-Backbone interact. energy: -0.669 local terms energy: -91.362484 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -112.117343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.117343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.117343 (E_RNA) where: Base-Base interactions energy: -53.330 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.115 local terms energy: -58.673078 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -109.881505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881505 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -41.946 Base-Backbone interact. energy: 0.783 local terms energy: -68.719056 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -92.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.413012 (E_RNA) where: Base-Base interactions energy: -34.633 where: short stacking energy: -30.160 Base-Backbone interact. energy: -0.172 local terms energy: -57.608013 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -10.624 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -325.042204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.042204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042204 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.139 local terms energy: -105.998569 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -328.296809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.296809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.296809 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -99.629 Base-Backbone interact. energy: -0.498 local terms energy: -103.510413 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -313.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.764259 (E_RNA) where: Base-Base interactions energy: -210.055 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.003 local terms energy: -103.706777 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -301.523079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.523079 (E_RNA) where: Base-Base interactions energy: -201.231 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.051 local terms energy: -100.240491 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -289.217082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217082 (E_RNA) where: Base-Base interactions energy: -194.030 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.013 local terms energy: -95.174890 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -267.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.624760 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.129 local terms energy: -88.721642 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.613 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -241.490205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.490205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.490205 (E_RNA) where: Base-Base interactions energy: -158.201 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.010 local terms energy: -83.279235 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -127.392793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.392793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.392793 (E_RNA) where: Base-Base interactions energy: -74.032 where: short stacking energy: -36.477 Base-Backbone interact. energy: -0.107 local terms energy: -53.253728 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -108.708988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.708988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.708988 (E_RNA) where: Base-Base interactions energy: -39.963 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.046 local terms energy: -68.699122 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -98.505789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505789 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -17.736 Base-Backbone interact. energy: -0.127 local terms energy: -63.580780 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -326.504168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.504168 (E_RNA) where: Base-Base interactions energy: -220.207 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.005 local terms energy: -106.291865 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -325.246351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246351 (E_RNA) where: Base-Base interactions energy: -218.182 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.555 local terms energy: -106.509466 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -310.125082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.125082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.125082 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -91.417 Base-Backbone interact. energy: -1.170 local terms energy: -104.548573 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -25.399 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -303.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463416 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.756 local terms energy: -88.945906 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -30.210 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -299.868366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868366 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.024 local terms energy: -98.186288 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -8.570 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -266.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.100965 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -83.262 Base-Backbone interact. energy: -0.689 local terms energy: -92.756138 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.697 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -271.998981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.998981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.998981 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.097 local terms energy: -92.497140 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -120.485682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.485682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.485682 (E_RNA) where: Base-Base interactions energy: -39.469 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.172 local terms energy: -80.844487 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -105.614365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.614365 (E_RNA) where: Base-Base interactions energy: -43.304 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.301 local terms energy: -62.009092 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -90.498919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.498919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.498919 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -37.307 Base-Backbone interact. energy: -0.128 local terms energy: -53.063818 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -5.593 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -327.441686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.441686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.441686 (E_RNA) where: Base-Base interactions energy: -219.513 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.003 local terms energy: -107.926112 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -325.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.624299 (E_RNA) where: Base-Base interactions energy: -215.174 where: short stacking energy: -95.882 Base-Backbone interact. energy: -1.067 local terms energy: -109.383343 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.879 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -308.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132901 (E_RNA) where: Base-Base interactions energy: -204.479 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.012 local terms energy: -103.641698 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -299.497065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.497065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.497065 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -91.630 Base-Backbone interact. energy: 0.516 local terms energy: -90.326832 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -299.128901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128901 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.087 local terms energy: -94.793371 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -279.551908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551908 (E_RNA) where: Base-Base interactions energy: -191.879 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.584 local terms energy: -87.088968 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -25.311 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -257.467199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.467199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.467199 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.983 local terms energy: -85.541347 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -111.905655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905655 (E_RNA) where: Base-Base interactions energy: -43.003 where: short stacking energy: -42.164 Base-Backbone interact. energy: 0.163 local terms energy: -69.065833 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -106.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.603923 (E_RNA) where: Base-Base interactions energy: -47.040 where: short stacking energy: -36.585 Base-Backbone interact. energy: 0.875 local terms energy: -60.438729 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -90.168778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.168778 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.191 local terms energy: -51.679685 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -331.003303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.003303 (E_RNA) where: Base-Base interactions energy: -224.340 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.669 local terms energy: -105.995151 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.088 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -325.072776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.072776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.072776 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -97.736 Base-Backbone interact. energy: 1.636 local terms energy: -110.336481 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -313.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.310087 (E_RNA) where: Base-Base interactions energy: -210.913 where: short stacking energy: -92.886 Base-Backbone interact. energy: -0.051 local terms energy: -102.345860 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -28.113 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -308.202444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.202444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.202444 (E_RNA) where: Base-Base interactions energy: -206.048 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.165 local terms energy: -101.989753 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -292.416542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.416542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.416542 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.008 local terms energy: -99.327494 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -290.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.977697 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -84.240 Base-Backbone interact. energy: -1.154 local terms energy: -92.465832 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.715 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -249.663640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.663640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.663640 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.664 local terms energy: -83.538730 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -20.917 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -97.888133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.888133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.888133 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -34.860 Base-Backbone interact. energy: 1.111 local terms energy: -58.041484 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -0.591 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -97.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.707649 (E_RNA) where: Base-Base interactions energy: -37.949 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.336 local terms energy: -59.423638 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -99.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.474227 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -19.628 Base-Backbone interact. energy: 3.466 local terms energy: -65.023192 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -326.328446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.328446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328446 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.246 local terms energy: -98.469919 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -316.197367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.197367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197367 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.001 local terms energy: -104.050635 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.400 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -318.564988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.564988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.564988 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.063 local terms energy: -103.103158 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -27.272 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -311.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.906143 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.933 local terms energy: -93.303642 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -290.391630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.391630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391630 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.534 local terms energy: -88.191926 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -5.809 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -265.261400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.261400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.261400 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.188 local terms energy: -88.637633 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -275.264863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264863 (E_RNA) where: Base-Base interactions energy: -175.798 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.832 local terms energy: -98.634677 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -101.549913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.549913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.549913 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.351 local terms energy: -63.668922 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -107.123123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.123123 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.067 local terms energy: -64.704299 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -90.524318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.524318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.524318 (E_RNA) where: Base-Base interactions energy: -29.072 where: short stacking energy: -20.511 Base-Backbone interact. energy: 0.330 local terms energy: -61.782263 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -12.423 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -332.134141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.134141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.134141 (E_RNA) where: Base-Base interactions energy: -225.816 where: short stacking energy: -104.361 Base-Backbone interact. energy: -1.504 local terms energy: -104.813881 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -328.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693124 (E_RNA) where: Base-Base interactions energy: -220.852 where: short stacking energy: -97.877 Base-Backbone interact. energy: -1.460 local terms energy: -106.381278 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -305.159582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.159582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.159582 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.008 local terms energy: -98.592443 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -28.821 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -264.700056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.700056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.700056 (E_RNA) where: Base-Base interactions energy: -168.110 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.097 local terms energy: -96.492292 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -282.111852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.111852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.111852 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -85.790 Base-Backbone interact. energy: 3.327 local terms energy: -93.422553 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.469 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -250.471226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.471226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.471226 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.019 local terms energy: -87.618270 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.212 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -257.613722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.613722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.613722 (E_RNA) where: Base-Base interactions energy: -175.137 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.309 local terms energy: -82.167365 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -121.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.359580 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.065 local terms energy: -67.346534 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -11.295 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -106.483465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483465 (E_RNA) where: Base-Base interactions energy: -51.183 where: short stacking energy: -35.249 Base-Backbone interact. energy: -1.841 local terms energy: -53.459734 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: 0.962 tors. eta vs tors. theta energy: -4.096 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -96.641960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.641960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.641960 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -27.480 Base-Backbone interact. energy: -0.312 local terms energy: -67.043620 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -322.850076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.850076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850076 (E_RNA) where: Base-Base interactions energy: -212.446 where: short stacking energy: -95.102 Base-Backbone interact. energy: -1.801 local terms energy: -108.603680 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.487 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -331.311008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.311008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311008 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -107.375 Base-Backbone interact. energy: -2.258 local terms energy: -104.050036 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -297.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.417193 (E_RNA) where: Base-Base interactions energy: -205.752 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.100 local terms energy: -91.565450 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -262.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847126 (E_RNA) where: Base-Base interactions energy: -173.621 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.030 local terms energy: -89.195796 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -22.109 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: 332 Temperature: 1.100000 Total energy: -293.402225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.402225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.402225 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -79.577 Base-Backbone interact. energy: 1.002 local terms energy: -92.029103 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -249.048339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.048339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.048339 (E_RNA) where: Base-Base interactions energy: -159.816 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.105 local terms energy: -89.127126 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -216.426808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.426808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.426808 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.677 local terms energy: -89.732531 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -105.529188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529188 (E_RNA) where: Base-Base interactions energy: -46.404 where: short stacking energy: -24.142 Base-Backbone interact. energy: -0.215 local terms energy: -58.910692 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.684 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -99.354440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.354440 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -19.631 Base-Backbone interact. energy: 1.165 local terms energy: -60.121621 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -90.222033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.222033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.222033 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.413 local terms energy: -59.329297 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -9.545 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -331.318618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318618 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -107.781 Base-Backbone interact. energy: -1.864 local terms energy: -104.717630 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -16.261 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -324.377076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.377076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.377076 (E_RNA) where: Base-Base interactions energy: -215.144 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.046 local terms energy: -109.186339 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -30.587 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -311.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.547108 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.009 local terms energy: -98.609632 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -314.492538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.492538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.492538 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.004 local terms energy: -107.491489 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -253.279697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.279697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.279697 (E_RNA) where: Base-Base interactions energy: -163.577 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.061 local terms energy: -89.642236 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -22.087 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: 333 Temperature: 1.150000 Total energy: -248.121582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.121582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.121582 (E_RNA) where: Base-Base interactions energy: -171.119 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.155 local terms energy: -76.846822 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -22.519 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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -256.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407805 (E_RNA) where: Base-Base interactions energy: -176.287 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.572 local terms energy: -79.549110 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -107.334190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334190 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.973 local terms energy: -64.036570 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.006 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -105.263934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263934 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -29.896 Base-Backbone interact. energy: -1.307 local terms energy: -69.286436 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -102.216704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.216704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.216704 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -31.150 Base-Backbone interact. energy: -0.330 local terms energy: -64.847752 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -2.069 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -322.140982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140982 (E_RNA) where: Base-Base interactions energy: -208.155 where: short stacking energy: -99.030 Base-Backbone interact. energy: -1.056 local terms energy: -112.929806 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.341 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -317.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083675 (E_RNA) where: Base-Base interactions energy: -214.187 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.753 local terms energy: -102.143183 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -315.930894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.930894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.930894 (E_RNA) where: Base-Base interactions energy: -217.783 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.239 local terms energy: -97.908831 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -13.446 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -309.506981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506981 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.342 local terms energy: -100.145122 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -286.712131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.712131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.712131 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.051 local terms energy: -92.152427 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -252.401752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401752 (E_RNA) where: Base-Base interactions energy: -172.277 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.256 local terms energy: -79.867847 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -255.584250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.584250 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -70.155 Base-Backbone interact. energy: 0.732 local terms energy: -91.359045 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -19.026 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -111.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.192371 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.315 local terms energy: -65.212841 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -106.142115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142115 (E_RNA) where: Base-Base interactions energy: -44.297 where: short stacking energy: -37.983 Base-Backbone interact. energy: 1.898 local terms energy: -63.743275 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -93.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426382 (E_RNA) where: Base-Base interactions energy: -36.872 where: short stacking energy: -33.592 Base-Backbone interact. energy: -0.405 local terms energy: -56.149674 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -330.166270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166270 (E_RNA) where: Base-Base interactions energy: -221.235 where: short stacking energy: -105.236 Base-Backbone interact. energy: -1.624 local terms energy: -107.306721 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -32.021 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -316.453641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.453641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.453641 (E_RNA) where: Base-Base interactions energy: -211.025 where: short stacking energy: -100.161 Base-Backbone interact. energy: -1.578 local terms energy: -103.850428 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -311.639879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639879 (E_RNA) where: Base-Base interactions energy: -218.388 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.361 local terms energy: -92.890388 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -299.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.769792 (E_RNA) where: Base-Base interactions energy: -204.606 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.032 local terms energy: -95.131169 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -294.837599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.837599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.837599 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -87.013 Base-Backbone interact. energy: 1.026 local terms energy: -101.497882 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -24.890 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -262.438400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.438400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.438400 (E_RNA) where: Base-Base interactions energy: -181.321 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.972 local terms energy: -80.145545 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -274.703937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.703937 (E_RNA) where: Base-Base interactions energy: -179.612 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.300 local terms energy: -94.792325 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -106.217039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.217039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.217039 (E_RNA) where: Base-Base interactions energy: -50.511 where: short stacking energy: -31.823 Base-Backbone interact. energy: -0.418 local terms energy: -55.288643 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -8.851 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -149.763210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.763210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.763210 (E_RNA) where: Base-Base interactions energy: -83.058 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.088 local terms energy: -66.618044 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -13.077 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -113.300846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300846 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.553 local terms energy: -52.402058 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -10.526 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -329.331462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.331462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.331462 (E_RNA) where: Base-Base interactions energy: -221.745 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.570 local terms energy: -107.016574 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -30.326 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -323.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.240354 (E_RNA) where: Base-Base interactions energy: -218.189 where: short stacking energy: -95.444 Base-Backbone interact. energy: -2.757 local terms energy: -102.294563 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -319.753650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.753650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.753650 (E_RNA) where: Base-Base interactions energy: -216.224 where: short stacking energy: -95.646 Base-Backbone interact. energy: -1.679 local terms energy: -101.850665 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -31.782 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -308.144681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.144681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.144681 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.378 local terms energy: -105.675586 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -259.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.211062 (E_RNA) where: Base-Base interactions energy: -171.834 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.003 local terms energy: -87.374203 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -294.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259678 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.010 local terms energy: -99.141892 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -127.496437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.496437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496437 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -35.742 Base-Backbone interact. energy: 1.185 local terms energy: -57.972909 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: 0.942 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -204.084425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.084425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.084425 (E_RNA) where: Base-Base interactions energy: -125.267 where: short stacking energy: -53.322 Base-Backbone interact. energy: -1.836 local terms energy: -76.981504 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -154.728577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.728577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.728577 (E_RNA) where: Base-Base interactions energy: -82.978 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.047 local terms energy: -71.703690 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -117.804228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.804228 (E_RNA) where: Base-Base interactions energy: -50.234 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.461 local terms energy: -67.109752 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -327.793372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.793372 (E_RNA) where: Base-Base interactions energy: -217.339 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.165 local terms energy: -110.289691 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -315.824267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.824267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.824267 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.597 local terms energy: -104.279006 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -320.354924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.354924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.354924 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.591 local terms energy: -108.847176 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -310.014504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.014504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.014504 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.293 local terms energy: -99.322414 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -25.562 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: 337 Temperature: 1.100000 Total energy: -288.809803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.809803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.809803 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.002 local terms energy: -89.578778 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -30.772 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -285.398292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.398292 (E_RNA) where: Base-Base interactions energy: -200.211 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.967 local terms energy: -84.220636 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -25.008 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -109.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016979 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -40.592 Base-Backbone interact. energy: 1.852 local terms energy: -68.619973 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -189.222234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.222234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.222234 (E_RNA) where: Base-Base interactions energy: -108.271 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.226 local terms energy: -80.724710 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -107.586577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.586577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.586577 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.030 local terms energy: -66.394085 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -100.714784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.714784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.714784 (E_RNA) where: Base-Base interactions energy: -35.829 where: short stacking energy: -34.712 Base-Backbone interact. energy: -0.107 local terms energy: -64.778696 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -330.558610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.558610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.558610 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.827 local terms energy: -105.774997 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -326.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.870195 (E_RNA) where: Base-Base interactions energy: -220.132 where: short stacking energy: -100.052 Base-Backbone interact. energy: -0.105 local terms energy: -106.633197 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.095 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -319.162261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162261 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.174 local terms energy: -103.989077 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.954 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: 338 Temperature: 1.050000 Total energy: -309.637510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.637510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.637510 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -92.584 Base-Backbone interact. energy: 0.407 local terms energy: -106.553520 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -260.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.724322 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.200 local terms energy: -90.884175 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -20.609 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -241.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328645 (E_RNA) where: Base-Base interactions energy: -156.880 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.441 local terms energy: -84.007940 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -18.239 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -192.727153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.727153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.727153 (E_RNA) where: Base-Base interactions energy: -117.055 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.749 local terms energy: -74.923498 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -15.863 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -113.654589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.654589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.654589 (E_RNA) where: Base-Base interactions energy: -42.847 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.057 local terms energy: -70.750523 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.763 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -146.643208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.643208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.643208 (E_RNA) where: Base-Base interactions energy: -94.395 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.273 local terms energy: -51.975238 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -93.640609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.640609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.640609 (E_RNA) where: Base-Base interactions energy: -26.879 where: short stacking energy: -25.516 Base-Backbone interact. energy: 1.728 local terms energy: -68.489739 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -1.926 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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -327.854385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.854385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.854385 (E_RNA) where: Base-Base interactions energy: -217.332 where: short stacking energy: -99.238 Base-Backbone interact. energy: -1.754 local terms energy: -108.767983 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -16.348 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -322.735637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.735637 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -91.262 Base-Backbone interact. energy: 0.360 local terms energy: -102.726423 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -25.911 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -317.516698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516698 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.002 local terms energy: -103.810023 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.109 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -283.592415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.592415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.592415 (E_RNA) where: Base-Base interactions energy: -193.252 where: short stacking energy: -81.754 Base-Backbone interact. energy: 1.166 local terms energy: -91.506684 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -294.123653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123653 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -92.412 Base-Backbone interact. energy: -0.097 local terms energy: -87.064734 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -239.723458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.723458 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -67.581 Base-Backbone interact. energy: 0.031 local terms energy: -76.042058 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -18.575 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -233.360608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360608 (E_RNA) where: Base-Base interactions energy: -144.522 where: short stacking energy: -68.940 Base-Backbone interact. energy: 0.320 local terms energy: -89.158864 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -20.093 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -182.767083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.767083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.767083 (E_RNA) where: Base-Base interactions energy: -116.497 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.534 local terms energy: -65.735984 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -4.139 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -110.880842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.880842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.880842 (E_RNA) where: Base-Base interactions energy: -46.834 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.431 local terms energy: -63.615043 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -1.730 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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -88.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.886850 (E_RNA) where: Base-Base interactions energy: -24.449 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.297 local terms energy: -64.141387 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -328.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167591 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.011 local terms energy: -109.472548 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -31.435 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -317.066010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.066010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066010 (E_RNA) where: Base-Base interactions energy: -214.936 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.000 local terms energy: -102.130174 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.612 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -301.918904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.918904 (E_RNA) where: Base-Base interactions energy: -209.132 where: short stacking energy: -92.880 Base-Backbone interact. energy: 0.395 local terms energy: -93.181388 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -25.960 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -312.576141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.576141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.576141 (E_RNA) where: Base-Base interactions energy: -216.809 where: short stacking energy: -98.574 Base-Backbone interact. energy: 0.281 local terms energy: -96.047877 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -308.243923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.243923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.243923 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.489 local terms energy: -105.954384 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -28.142 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -234.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.726080 (E_RNA) where: Base-Base interactions energy: -150.084 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.750 local terms energy: -83.892279 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.561 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -228.931515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.931515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.931515 (E_RNA) where: Base-Base interactions energy: -151.740 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.669 local terms energy: -76.523263 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -180.473788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.473788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.473788 (E_RNA) where: Base-Base interactions energy: -110.054 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.140 local terms energy: -70.279491 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -112.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.535525 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -34.760 Base-Backbone interact. energy: 0.546 local terms energy: -69.717824 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -5.936 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -93.473477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.473477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.473477 (E_RNA) where: Base-Base interactions energy: -27.045 where: short stacking energy: -23.186 Base-Backbone interact. energy: -0.247 local terms energy: -66.180847 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -325.759523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.759523 (E_RNA) where: Base-Base interactions energy: -213.361 where: short stacking energy: -96.650 Base-Backbone interact. energy: 0.381 local terms energy: -112.779296 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -310.525194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.525194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.525194 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.858 local terms energy: -103.940117 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -305.028265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.028265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.028265 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -87.555 Base-Backbone interact. energy: -1.343 local terms energy: -101.755505 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -306.322466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.322466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.322466 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -90.278 Base-Backbone interact. energy: 0.408 local terms energy: -98.277837 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -28.021 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -310.810311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.810311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.810311 (E_RNA) where: Base-Base interactions energy: -207.549 where: short stacking energy: -100.402 Base-Backbone interact. energy: -1.514 local terms energy: -101.747371 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -204.994749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994749 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -57.641 Base-Backbone interact. energy: -0.101 local terms energy: -83.253132 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -225.240053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.240053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.240053 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.445 local terms energy: -85.393454 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -21.686 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -178.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.533745 (E_RNA) where: Base-Base interactions energy: -107.891 where: short stacking energy: -54.016 Base-Backbone interact. energy: -1.018 local terms energy: -69.624990 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -123.281778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.281778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.281778 (E_RNA) where: Base-Base interactions energy: -64.725 where: short stacking energy: -28.662 Base-Backbone interact. energy: 1.414 local terms energy: -59.970605 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.534 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -92.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269734 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -26.727 Base-Backbone interact. energy: 0.877 local terms energy: -61.293372 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -331.475718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.475718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.475718 (E_RNA) where: Base-Base interactions energy: -222.111 where: short stacking energy: -102.659 Base-Backbone interact. energy: -2.072 local terms energy: -107.293318 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -319.520575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520575 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -101.541 Base-Backbone interact. energy: -1.286 local terms energy: -103.519902 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -28.180 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -300.644881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.644881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.644881 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -87.973 Base-Backbone interact. energy: -0.015 local terms energy: -100.237633 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.467 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -309.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.054014 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.146 local terms energy: -96.730518 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -298.067092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067092 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.340 local terms energy: -93.919830 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -218.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.925079 (E_RNA) where: Base-Base interactions energy: -143.489 where: short stacking energy: -60.557 Base-Backbone interact. energy: -0.113 local terms energy: -75.323236 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -11.759 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: 342 Temperature: 1.200000 Total energy: -240.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.608046 (E_RNA) where: Base-Base interactions energy: -155.721 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.172 local terms energy: -84.714671 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -20.869 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -206.825437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.825437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.825437 (E_RNA) where: Base-Base interactions energy: -127.077 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.044 local terms energy: -79.703764 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -104.122497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.122497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.122497 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -37.512 Base-Backbone interact. energy: 1.830 local terms energy: -61.452130 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -101.610058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.610058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.610058 (E_RNA) where: Base-Base interactions energy: -32.237 where: short stacking energy: -32.237 Base-Backbone interact. energy: -0.318 local terms energy: -69.055082 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -327.704881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704881 (E_RNA) where: Base-Base interactions energy: -219.124 where: short stacking energy: -104.088 Base-Backbone interact. energy: -1.438 local terms energy: -107.142637 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -320.556502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.556502 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -88.910 Base-Backbone interact. energy: -1.055 local terms energy: -111.258830 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -311.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.842376 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.332 local terms energy: -100.637648 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -25.177 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -303.406852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406852 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.159 local terms energy: -93.036330 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -308.231704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.231704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.231704 (E_RNA) where: Base-Base interactions energy: -206.686 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.055 local terms energy: -101.490873 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -29.272 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -243.061814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.061814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.061814 (E_RNA) where: Base-Base interactions energy: -158.439 where: short stacking energy: -69.654 Base-Backbone interact. energy: -0.549 local terms energy: -84.074393 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -14.072 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -201.142152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.142152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.142152 (E_RNA) where: Base-Base interactions energy: -120.002 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.137 local terms energy: -81.002664 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -207.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.877061 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.528 local terms energy: -74.820772 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -96.127577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.127577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127577 (E_RNA) where: Base-Base interactions energy: -44.547 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.375 local terms energy: -51.205391 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: 6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -107.299536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.299536 (E_RNA) where: Base-Base interactions energy: -48.828 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.121 local terms energy: -58.349573 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -329.281040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.281040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281040 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -102.118 Base-Backbone interact. energy: -0.738 local terms energy: -104.581820 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -11.372 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -313.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.365690 (E_RNA) where: Base-Base interactions energy: -207.359 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.752 local terms energy: -105.254931 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -306.229588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.229588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.229588 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -95.923 Base-Backbone interact. energy: 0.029 local terms energy: -101.097469 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -27.588 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -305.015506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.015506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.015506 (E_RNA) where: Base-Base interactions energy: -204.306 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.482 local terms energy: -100.227845 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.808 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -301.365555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.365555 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -94.840 Base-Backbone interact. energy: -0.101 local terms energy: -93.828138 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -28.609 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -258.002244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002244 (E_RNA) where: Base-Base interactions energy: -173.686 where: short stacking energy: -75.835 Base-Backbone interact. energy: -0.534 local terms energy: -83.781703 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -19.640 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -206.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.700625 (E_RNA) where: Base-Base interactions energy: -128.259 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.664 local terms energy: -77.777976 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -212.110038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.110038 (E_RNA) where: Base-Base interactions energy: -134.459 where: short stacking energy: -51.587 Base-Backbone interact. energy: -1.334 local terms energy: -76.316466 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -100.437628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.437628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437628 (E_RNA) where: Base-Base interactions energy: -39.760 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.013 local terms energy: -60.665103 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -99.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337643 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -31.576 Base-Backbone interact. energy: 0.967 local terms energy: -52.484234 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -4.751 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -321.665134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.665134 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.160 local terms energy: -105.338066 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -319.065090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.065090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.065090 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.712 local terms energy: -103.369310 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -16.578 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -327.153544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.153544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.153544 (E_RNA) where: Base-Base interactions energy: -223.898 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.016 local terms energy: -103.239244 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.537 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -300.879718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.879718 (E_RNA) where: Base-Base interactions energy: -209.375 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.052 local terms energy: -91.452822 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -307.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.696856 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.040 local terms energy: -99.081275 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -265.727090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.727090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.727090 (E_RNA) where: Base-Base interactions energy: -164.709 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.443 local terms energy: -100.575380 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -25.008 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -256.575531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.575531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.575531 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -68.827 Base-Backbone interact. energy: 1.773 local terms energy: -83.138004 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -235.677208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.677208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.677208 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -61.603 Base-Backbone interact. energy: 0.667 local terms energy: -77.463231 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -104.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.388109 (E_RNA) where: Base-Base interactions energy: -51.086 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.671 local terms energy: -52.631554 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -104.673279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.673279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.673279 (E_RNA) where: Base-Base interactions energy: -37.916 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.184 local terms energy: -66.572865 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -4.703 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -320.487099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.487099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.487099 (E_RNA) where: Base-Base interactions energy: -214.802 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.128 local terms energy: -105.557076 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.674 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -327.768505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.768505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768505 (E_RNA) where: Base-Base interactions energy: -215.877 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.010 local terms energy: -111.881094 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -17.762 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -319.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.485975 (E_RNA) where: Base-Base interactions energy: -211.733 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.210 local terms energy: -107.543126 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -29.467 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: 346 Temperature: 1.050000 Total energy: -308.250451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.250451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.250451 (E_RNA) where: Base-Base interactions energy: -204.896 where: short stacking energy: -97.207 Base-Backbone interact. energy: -2.152 local terms energy: -101.202499 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -299.858961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.858961 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -98.410 Base-Backbone interact. energy: -0.010 local terms energy: -91.588394 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.529 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -248.382869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.382869 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.493 local terms energy: -75.370654 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -20.936 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -251.385965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385965 (E_RNA) where: Base-Base interactions energy: -162.223 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.226 local terms energy: -88.936573 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -25.284 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -261.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.581250 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.003 local terms energy: -80.014261 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -98.386089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.386089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.386089 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -23.781 Base-Backbone interact. energy: -0.485 local terms energy: -62.584400 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -98.821201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.821201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.821201 (E_RNA) where: Base-Base interactions energy: -45.025 where: short stacking energy: -25.350 Base-Backbone interact. energy: -0.233 local terms energy: -53.563091 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -321.401486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.401486 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -101.728 Base-Backbone interact. energy: -0.285 local terms energy: -102.337656 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -29.212 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -326.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.526485 (E_RNA) where: Base-Base interactions energy: -220.394 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.880 local terms energy: -105.252171 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -29.230 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -307.753026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.753026 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.554 local terms energy: -97.385326 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -25.458 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: 347 Temperature: 1.050000 Total energy: -308.132270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.132270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132270 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -92.537 Base-Backbone interact. energy: -1.297 local terms energy: -98.185677 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -291.180660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.180660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.180660 (E_RNA) where: Base-Base interactions energy: -198.155 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.038 local terms energy: -92.988097 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -28.401 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -246.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.695687 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -58.747 Base-Backbone interact. energy: -0.343 local terms energy: -96.943667 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -229.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.440268 (E_RNA) where: Base-Base interactions energy: -142.873 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.212 local terms energy: -86.355461 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -218.655171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.655171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.655171 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.511 local terms energy: -78.854540 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -100.487164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.487164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.487164 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.070 local terms energy: -66.288927 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.816 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -109.762075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.762075 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.165 local terms energy: -64.625459 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -332.199725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.199725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.199725 (E_RNA) where: Base-Base interactions energy: -227.487 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.619 local terms energy: -104.094040 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.048 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -320.520985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.520985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.520985 (E_RNA) where: Base-Base interactions energy: -213.218 where: short stacking energy: -100.374 Base-Backbone interact. energy: -1.496 local terms energy: -105.807060 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -12.235 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -321.470671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470671 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.224 local terms energy: -106.832970 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -294.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.784605 (E_RNA) where: Base-Base interactions energy: -205.422 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.013 local terms energy: -89.349769 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -305.575822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.575822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.575822 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.035 local terms energy: -102.715528 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -245.635239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.635239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.635239 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.705 local terms energy: -86.210237 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -206.281773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.281773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.281773 (E_RNA) where: Base-Base interactions energy: -128.856 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.440 local terms energy: -76.985320 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -205.266353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.266353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266353 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.203 local terms energy: -81.138334 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -102.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.295609 (E_RNA) where: Base-Base interactions energy: -51.851 where: short stacking energy: -37.248 Base-Backbone interact. energy: -0.142 local terms energy: -50.302807 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -99.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.073705 (E_RNA) where: Base-Base interactions energy: -34.131 where: short stacking energy: -32.065 Base-Backbone interact. energy: 0.004 local terms energy: -64.947137 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -14.666 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -326.277434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.277434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.277434 (E_RNA) where: Base-Base interactions energy: -226.589 where: short stacking energy: -104.002 Base-Backbone interact. energy: 0.324 local terms energy: -100.012596 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -324.398038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.398038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.398038 (E_RNA) where: Base-Base interactions energy: -215.344 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.683 local terms energy: -108.370193 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -318.933709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.933709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.933709 (E_RNA) where: Base-Base interactions energy: -214.861 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.378 local terms energy: -103.695126 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -19.256 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: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -316.180924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.180924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.180924 (E_RNA) where: Base-Base interactions energy: -217.416 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.018 local terms energy: -98.746876 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -9.528 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -287.682329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.682329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.682329 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -93.337 Base-Backbone interact. energy: 1.081 local terms energy: -89.850039 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -204.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.239756 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.791 local terms energy: -76.678945 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -231.941745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.941745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.941745 (E_RNA) where: Base-Base interactions energy: -147.298 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.572 local terms energy: -84.071868 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -236.685965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.685965 (E_RNA) where: Base-Base interactions energy: -149.054 where: short stacking energy: -63.815 Base-Backbone interact. energy: -0.421 local terms energy: -87.210946 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -103.379676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.379676 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -36.903 Base-Backbone interact. energy: 0.300 local terms energy: -62.859970 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -100.326956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.326956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.326956 (E_RNA) where: Base-Base interactions energy: -32.258 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.065 local terms energy: -68.004406 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -1.658 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -329.967695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.967695 (E_RNA) where: Base-Base interactions energy: -225.550 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.740 local terms energy: -103.678320 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -318.099280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.099280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.099280 (E_RNA) where: Base-Base interactions energy: -214.149 where: short stacking energy: -96.639 Base-Backbone interact. energy: -0.005 local terms energy: -103.945246 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -318.513312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513312 (E_RNA) where: Base-Base interactions energy: -216.850 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.012 local terms energy: -101.651557 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -28.284 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -316.462901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462901 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.386 local terms energy: -103.508596 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -292.301446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301446 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.469 local terms energy: -87.543011 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.344 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -205.769320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.769320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.769320 (E_RNA) where: Base-Base interactions energy: -120.950 where: short stacking energy: -58.353 Base-Backbone interact. energy: -1.225 local terms energy: -83.594384 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -241.187809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.187809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.187809 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.626 local terms energy: -91.165064 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -243.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.033353 (E_RNA) where: Base-Base interactions energy: -160.463 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.289 local terms energy: -82.281276 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -106.101807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.101807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.101807 (E_RNA) where: Base-Base interactions energy: -33.642 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.225 local terms energy: -72.234631 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.112 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -91.386296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.386296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386296 (E_RNA) where: Base-Base interactions energy: -22.702 where: short stacking energy: -14.757 Base-Backbone interact. energy: -0.223 local terms energy: -68.461139 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -4.418 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: 351 Temperature: 0.900000 Total energy: -323.320146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.320146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.320146 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.609 local terms energy: -107.076253 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -30.570 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -318.326724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326724 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.422 local terms energy: -106.587401 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -311.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466658 (E_RNA) where: Base-Base interactions energy: -208.234 where: short stacking energy: -94.371 Base-Backbone interact. energy: -1.271 local terms energy: -101.961680 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -29.243 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -301.044285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.044285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.044285 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.083 local terms energy: -96.600227 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -299.092818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.092818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.092818 (E_RNA) where: Base-Base interactions energy: -192.306 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.039 local terms energy: -106.747747 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -211.252663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252663 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -60.238 Base-Backbone interact. energy: -1.013 local terms energy: -78.536993 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -231.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.153250 (E_RNA) where: Base-Base interactions energy: -142.429 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.032 local terms energy: -88.692227 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -239.617985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.617985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.617985 (E_RNA) where: Base-Base interactions energy: -154.855 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.318 local terms energy: -84.444466 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -6.665 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -110.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.270306 (E_RNA) where: Base-Base interactions energy: -38.929 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.159 local terms energy: -71.181932 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -7.373 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -97.892853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.892853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.892853 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.054 local terms energy: -59.718221 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -323.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.315132 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -97.923 Base-Backbone interact. energy: -0.149 local terms energy: -104.623959 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -315.783839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.783839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.783839 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -98.458 Base-Backbone interact. energy: -2.132 local terms energy: -103.178989 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -29.864 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -319.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803055 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.266 local terms energy: -102.752072 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -306.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022872 (E_RNA) where: Base-Base interactions energy: -211.086 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.105 local terms energy: -94.831989 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -26.662 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -299.485305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.485305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485305 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.299 local terms energy: -99.026346 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -222.583258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.583258 (E_RNA) where: Base-Base interactions energy: -148.812 where: short stacking energy: -60.566 Base-Backbone interact. energy: 1.009 local terms energy: -74.780597 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -265.064033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.064033 (E_RNA) where: Base-Base interactions energy: -170.760 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.573 local terms energy: -93.731239 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -233.835879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.835879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.835879 (E_RNA) where: Base-Base interactions energy: -151.126 where: short stacking energy: -62.116 Base-Backbone interact. energy: -0.445 local terms energy: -82.264986 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -113.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.814246 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.099 local terms energy: -79.768560 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -94.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901363 (E_RNA) where: Base-Base interactions energy: -32.910 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.188 local terms energy: -61.803636 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -5.580 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -326.871800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.871800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.871800 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.183 local terms energy: -107.158538 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -323.821029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821029 (E_RNA) where: Base-Base interactions energy: -211.465 where: short stacking energy: -99.260 Base-Backbone interact. energy: -2.418 local terms energy: -109.937495 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.951 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -321.946636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.946636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.946636 (E_RNA) where: Base-Base interactions energy: -220.661 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.409 local terms energy: -100.876623 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -303.738135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.738135 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.001 local terms energy: -97.392111 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -29.054 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -283.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.914815 (E_RNA) where: Base-Base interactions energy: -189.908 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.603 local terms energy: -93.403494 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -255.603957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.603957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603957 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.780 local terms energy: -87.408109 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -246.680298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.680298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.680298 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.602 local terms energy: -81.415491 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -229.073790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.073790 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.210 local terms energy: -78.211881 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -112.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.114814 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -37.061 Base-Backbone interact. energy: 0.439 local terms energy: -72.850572 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.923 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -96.258119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.258119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.258119 (E_RNA) where: Base-Base interactions energy: -31.843 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.282 local terms energy: -64.133273 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -8.084 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -330.066039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.066039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.066039 (E_RNA) where: Base-Base interactions energy: -222.655 where: short stacking energy: -104.395 Base-Backbone interact. energy: -1.866 local terms energy: -105.545342 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -317.456102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.456102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.456102 (E_RNA) where: Base-Base interactions energy: -214.488 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.393 local terms energy: -102.575713 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -318.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298505 (E_RNA) where: Base-Base interactions energy: -213.777 where: short stacking energy: -98.758 Base-Backbone interact. energy: 0.260 local terms energy: -104.781197 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -305.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913740 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.529 local terms energy: -94.786325 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -27.977 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -283.396699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396699 (E_RNA) where: Base-Base interactions energy: -182.727 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.379 local terms energy: -100.289885 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -260.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.614783 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.863 local terms energy: -78.921904 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -260.760200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.760200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.760200 (E_RNA) where: Base-Base interactions energy: -181.906 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.725 local terms energy: -78.129494 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -23.618 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -227.117310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.117310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.117310 (E_RNA) where: Base-Base interactions energy: -143.020 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.403 local terms energy: -83.693825 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -93.117168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.117168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.117168 (E_RNA) where: Base-Base interactions energy: -29.388 where: short stacking energy: -28.603 Base-Backbone interact. energy: 0.088 local terms energy: -63.816538 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -85.289915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.289915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.289915 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -24.608 Base-Backbone interact. energy: -1.144 local terms energy: -51.938048 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -327.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813469 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.515 local terms energy: -104.386340 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -27.975 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -324.033683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.033683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.033683 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -96.314 Base-Backbone interact. energy: 0.412 local terms energy: -103.118497 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -312.696395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.696395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.696395 (E_RNA) where: Base-Base interactions energy: -215.508 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.015 local terms energy: -97.173241 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -308.081735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.081735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.081735 (E_RNA) where: Base-Base interactions energy: -220.786 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.121 local terms energy: -87.174284 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -289.834574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.834574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.834574 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.048 local terms energy: -93.970381 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -253.455827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.455827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.455827 (E_RNA) where: Base-Base interactions energy: -171.835 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.963 local terms energy: -80.657875 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -243.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.196930 (E_RNA) where: Base-Base interactions energy: -153.338 where: short stacking energy: -74.968 Base-Backbone interact. energy: -0.436 local terms energy: -89.422828 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -232.230561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.230561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.230561 (E_RNA) where: Base-Base interactions energy: -160.072 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.067 local terms energy: -72.091319 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -104.799954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.799954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.799954 (E_RNA) where: Base-Base interactions energy: -43.207 where: short stacking energy: -43.207 Base-Backbone interact. energy: -0.170 local terms energy: -61.422674 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -8.496 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -90.599850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.599850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.599850 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -26.414 Base-Backbone interact. energy: 0.003 local terms energy: -59.574197 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.419 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -323.789471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.789471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.789471 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.114 local terms energy: -110.238337 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.774 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -318.176282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.176282 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.182 local terms energy: -97.879088 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.042 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -306.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.871824 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -90.082 Base-Backbone interact. energy: -1.860 local terms energy: -107.167890 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -310.846579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.846579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.846579 (E_RNA) where: Base-Base interactions energy: -212.480 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.905 local terms energy: -97.461519 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -304.399664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399664 (E_RNA) where: Base-Base interactions energy: -205.085 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.085 local terms energy: -99.229072 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -256.040114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.040114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.040114 (E_RNA) where: Base-Base interactions energy: -176.225 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.272 local terms energy: -79.543149 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -267.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.782374 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.704 local terms energy: -85.673743 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -26.865 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -262.374880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.374880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.374880 (E_RNA) where: Base-Base interactions energy: -185.575 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.385 local terms energy: -76.415059 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -113.688501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.688501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.688501 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -35.727 Base-Backbone interact. energy: 1.308 local terms energy: -68.457609 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -6.784 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -96.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.013255 (E_RNA) where: Base-Base interactions energy: -31.157 where: short stacking energy: -31.107 Base-Backbone interact. energy: 0.365 local terms energy: -65.221111 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -332.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.811060 (E_RNA) where: Base-Base interactions energy: -218.091 where: short stacking energy: -96.156 Base-Backbone interact. energy: -1.206 local terms energy: -113.514126 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -326.610009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.610009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.610009 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -96.034 Base-Backbone interact. energy: -2.237 local terms energy: -103.864243 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -320.034859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.034859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.034859 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.116 local terms energy: -109.888178 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -313.376713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.376713 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.422 local terms energy: -100.043757 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -310.865814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.865814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865814 (E_RNA) where: Base-Base interactions energy: -213.819 where: short stacking energy: -102.088 Base-Backbone interact. energy: 2.607 local terms energy: -99.653814 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -16.523 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -288.483919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.483919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.483919 (E_RNA) where: Base-Base interactions energy: -195.120 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.069 local terms energy: -93.294451 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -26.716 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -237.585867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.585867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.585867 (E_RNA) where: Base-Base interactions energy: -158.909 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.022 local terms energy: -78.654774 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -256.286268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.286268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.286268 (E_RNA) where: Base-Base interactions energy: -179.023 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.040 local terms energy: -77.222680 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -122.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.411450 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.175 local terms energy: -68.921118 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -94.875222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.875222 (E_RNA) where: Base-Base interactions energy: -28.297 where: short stacking energy: -26.938 Base-Backbone interact. energy: -0.239 local terms energy: -66.338728 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -324.319584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.319584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.319584 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.328 local terms energy: -110.145331 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -318.849859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.849859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.849859 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -100.736 Base-Backbone interact. energy: -1.750 local terms energy: -103.971225 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.805 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: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -305.528828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.528828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.528828 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.150 local terms energy: -105.993393 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -310.307612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.307612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307612 (E_RNA) where: Base-Base interactions energy: -204.881 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.877 local terms energy: -104.549667 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -291.899950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.899950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.899950 (E_RNA) where: Base-Base interactions energy: -192.611 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.044 local terms energy: -99.244952 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.587 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -289.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.828842 (E_RNA) where: Base-Base interactions energy: -204.077 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.020 local terms energy: -85.732036 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -7.375 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -28.104 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -242.877110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.877110 (E_RNA) where: Base-Base interactions energy: -153.839 where: short stacking energy: -65.146 Base-Backbone interact. energy: -1.446 local terms energy: -87.592350 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -17.077 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -199.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.970800 (E_RNA) where: Base-Base interactions energy: -129.026 where: short stacking energy: -55.994 Base-Backbone interact. energy: 0.549 local terms energy: -71.493808 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -107.124516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.124516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.124516 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.565 local terms energy: -56.178447 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.262 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -103.612589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612589 (E_RNA) where: Base-Base interactions energy: -45.679 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.179 local terms energy: -57.754226 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -4.259 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -329.940019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.940019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.940019 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.386 local terms energy: -106.274261 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.566 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -316.731949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.731949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.731949 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -102.155 Base-Backbone interact. energy: 0.389 local terms energy: -102.064661 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -308.531206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.531206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.531206 (E_RNA) where: Base-Base interactions energy: -208.697 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.289 local terms energy: -99.545047 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -26.509 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -302.987859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.987859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.987859 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.003 local terms energy: -99.484437 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -26.085 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -306.661784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661784 (E_RNA) where: Base-Base interactions energy: -209.293 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.214 local terms energy: -97.582593 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -289.711429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.711429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.711429 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -82.725 Base-Backbone interact. energy: -2.209 local terms energy: -96.476682 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -236.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.320614 (E_RNA) where: Base-Base interactions energy: -154.558 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.875 local terms energy: -80.887155 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -20.780 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -202.216749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.216749 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.165 local terms energy: -72.515545 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -11.534 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -92.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866232 (E_RNA) where: Base-Base interactions energy: -27.800 where: short stacking energy: -25.963 Base-Backbone interact. energy: -0.362 local terms energy: -64.704218 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -99.022119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.022119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.022119 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -25.260 Base-Backbone interact. energy: -0.805 local terms energy: -51.255524 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -2.569 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -328.366595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.366595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.366595 (E_RNA) where: Base-Base interactions energy: -222.086 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.097 local terms energy: -106.183351 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -322.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.203604 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.879 local terms energy: -107.596929 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.094 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -292.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.149804 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -91.355 Base-Backbone interact. energy: -0.178 local terms energy: -100.845141 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.923 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -305.465471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.465471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.465471 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.638 local terms energy: -87.375351 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -286.438920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.438920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438920 (E_RNA) where: Base-Base interactions energy: -192.648 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.496 local terms energy: -93.294285 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -293.699620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.699620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.699620 (E_RNA) where: Base-Base interactions energy: -198.693 where: short stacking energy: -85.495 Base-Backbone interact. energy: -0.641 local terms energy: -94.365606 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.111 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -255.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.731621 (E_RNA) where: Base-Base interactions energy: -175.765 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.895 local terms energy: -79.070878 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -240.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.158970 (E_RNA) where: Base-Base interactions energy: -159.750 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.247 local terms energy: -80.161505 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -104.649891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.649891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.649891 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.040 local terms energy: -67.145803 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -11.930 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -91.330447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330447 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -34.785 Base-Backbone interact. energy: 0.876 local terms energy: -52.058905 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: 0.345 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -312.877115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.877115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.877115 (E_RNA) where: Base-Base interactions energy: -210.918 where: short stacking energy: -95.047 Base-Backbone interact. energy: -0.362 local terms energy: -101.596296 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -26.302 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -313.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.617398 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.083 local terms energy: -106.779579 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -320.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.359332 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.001 local terms energy: -106.215081 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -304.126277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126277 (E_RNA) where: Base-Base interactions energy: -200.807 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.026 local terms energy: -103.293639 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.596 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -308.353544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.353544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.353544 (E_RNA) where: Base-Base interactions energy: -204.004 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.150 local terms energy: -104.199390 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -293.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621138 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.006 local terms energy: -90.339636 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -241.497981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497981 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.400 local terms energy: -82.523919 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -21.638 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -248.274810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.274810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.274810 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.757 local terms energy: -79.862612 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -96.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.893432 (E_RNA) where: Base-Base interactions energy: -26.062 where: short stacking energy: -26.062 Base-Backbone interact. energy: -0.542 local terms energy: -70.289847 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -95.668007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.668007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668007 (E_RNA) where: Base-Base interactions energy: -37.452 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.430 local terms energy: -57.786328 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -317.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.347774 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.593 local terms energy: -107.594736 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -316.661957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.661957 (E_RNA) where: Base-Base interactions energy: -212.401 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.027 local terms energy: -104.234563 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -318.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346723 (E_RNA) where: Base-Base interactions energy: -224.649 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.037 local terms energy: -93.661574 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -308.324883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.324883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.324883 (E_RNA) where: Base-Base interactions energy: -207.967 where: short stacking energy: -95.625 Base-Backbone interact. energy: -0.273 local terms energy: -100.084758 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -303.163419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.163419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.163419 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.727 local terms energy: -103.795213 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.439 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -286.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.193205 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.074 local terms energy: -96.385496 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -242.155733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.155733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.155733 (E_RNA) where: Base-Base interactions energy: -157.908 where: short stacking energy: -65.521 Base-Backbone interact. energy: 0.222 local terms energy: -84.469339 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -202.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.862547 (E_RNA) where: Base-Base interactions energy: -127.345 where: short stacking energy: -57.931 Base-Backbone interact. energy: -0.202 local terms energy: -75.315560 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -11.509 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -98.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.515835 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -31.203 Base-Backbone interact. energy: 1.693 local terms energy: -57.297550 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -96.784225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.784225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.784225 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -31.166 Base-Backbone interact. energy: 1.677 local terms energy: -57.267306 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -331.155443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.155443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155443 (E_RNA) where: Base-Base interactions energy: -222.437 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.675 local terms energy: -108.043851 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -330.897258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.897258 (E_RNA) where: Base-Base interactions energy: -219.900 where: short stacking energy: -101.279 Base-Backbone interact. energy: -2.090 local terms energy: -108.906997 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -310.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487468 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.005 local terms energy: -101.776285 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -310.837637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.837637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.837637 (E_RNA) where: Base-Base interactions energy: -210.186 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.633 local terms energy: -100.018513 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -29.267 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -290.392262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392262 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.089 local terms energy: -97.489834 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.074 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -259.936126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936126 (E_RNA) where: Base-Base interactions energy: -165.901 where: short stacking energy: -75.199 Base-Backbone interact. energy: -0.472 local terms energy: -93.562840 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.713 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -227.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942364 (E_RNA) where: Base-Base interactions energy: -147.668 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.122 local terms energy: -80.152134 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -12.233 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -111.463415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.463415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.463415 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.104 local terms energy: -62.941279 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -229.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.449179 (E_RNA) where: Base-Base interactions energy: -142.080 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.919 local terms energy: -86.450544 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -96.938048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.938048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.938048 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.330 local terms energy: -66.805258 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -323.953067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.953067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.953067 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.095 local terms energy: -95.960670 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -28.842 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -325.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.166322 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.002 local terms energy: -108.384154 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -315.789691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.789691 (E_RNA) where: Base-Base interactions energy: -214.668 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.000 local terms energy: -101.120948 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.715 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -307.768266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.768266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.768266 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.366 local terms energy: -99.281535 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.405 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -284.711775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.711775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.711775 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.292 local terms energy: -93.131718 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -28.245 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -288.845880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845880 (E_RNA) where: Base-Base interactions energy: -194.633 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.071 local terms energy: -94.141987 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -246.631173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631173 (E_RNA) where: Base-Base interactions energy: -167.335 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.448 local terms energy: -78.848399 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -13.837 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -107.372286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.372286 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -30.847 Base-Backbone interact. energy: -0.776 local terms energy: -68.912711 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -8.825 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -105.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.473280 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -26.464 Base-Backbone interact. energy: 0.493 local terms energy: -63.297989 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -12.552 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -189.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.515835 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.092 local terms energy: -71.930895 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -322.413026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.413026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.413026 (E_RNA) where: Base-Base interactions energy: -218.024 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.358 local terms energy: -104.030923 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -325.059211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.059211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.059211 (E_RNA) where: Base-Base interactions energy: -222.039 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.090 local terms energy: -102.930245 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -313.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.757248 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.096 local terms energy: -96.605662 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -301.697911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.697911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.697911 (E_RNA) where: Base-Base interactions energy: -210.076 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.582 local terms energy: -91.040528 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -264.105170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105170 (E_RNA) where: Base-Base interactions energy: -164.744 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.708 local terms energy: -98.652775 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -17.827 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -285.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.594829 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.714 local terms energy: -94.653300 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.739 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -252.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.095197 (E_RNA) where: Base-Base interactions energy: -167.115 where: short stacking energy: -70.196 Base-Backbone interact. energy: -0.365 local terms energy: -84.614756 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -110.618073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.618073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.618073 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -42.437 Base-Backbone interact. energy: 4.391 local terms energy: -66.148058 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -9.966 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -115.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042523 (E_RNA) where: Base-Base interactions energy: -56.666 where: short stacking energy: -25.542 Base-Backbone interact. energy: -1.143 local terms energy: -57.233139 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: 4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -184.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.304665 (E_RNA) where: Base-Base interactions energy: -113.336 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.692 local terms energy: -70.276364 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -323.864737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.864737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.864737 (E_RNA) where: Base-Base interactions energy: -215.253 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.073 local terms energy: -108.538757 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -317.991708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.991708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.991708 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.002 local terms energy: -104.310034 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -27.606 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -319.490966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.490966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.490966 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.644 local terms energy: -99.548560 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.100 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: 366 Temperature: 1.050000 Total energy: -302.811057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811057 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -95.080 Base-Backbone interact. energy: -1.517 local terms energy: -97.734340 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -291.856000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.856000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.856000 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.420 local terms energy: -93.231764 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -13.033 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -277.153293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.153293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153293 (E_RNA) where: Base-Base interactions energy: -179.476 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.089 local terms energy: -97.588829 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -226.531835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.531835 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -53.203 Base-Backbone interact. energy: -0.112 local terms energy: -81.497831 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -127.526498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.526498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.526498 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -45.929 Base-Backbone interact. energy: -0.392 local terms energy: -79.130286 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -7.296 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -232.026573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026573 (E_RNA) where: Base-Base interactions energy: -148.078 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.071 local terms energy: -83.878143 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -111.351109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.351109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.351109 (E_RNA) where: Base-Base interactions energy: -50.132 where: short stacking energy: -43.262 Base-Backbone interact. energy: -0.523 local terms energy: -60.696248 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.357 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -309.395453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.395453 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.329 local terms energy: -100.047141 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -321.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900239 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.085 local terms energy: -102.975712 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -31.047 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -309.778272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.778272 (E_RNA) where: Base-Base interactions energy: -214.387 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.097 local terms energy: -95.293852 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -309.140190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.140190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.140190 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -95.921 Base-Backbone interact. energy: -0.145 local terms energy: -104.847387 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.084 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -304.957919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957919 (E_RNA) where: Base-Base interactions energy: -202.683 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.002 local terms energy: -102.272519 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.041 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -257.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095852 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.082 local terms energy: -87.619185 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -259.138183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.138183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.138183 (E_RNA) where: Base-Base interactions energy: -171.912 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.143 local terms energy: -87.083560 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -211.816408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.816408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.816408 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.246 local terms energy: -73.126227 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -97.111183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.111183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.111183 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -32.159 Base-Backbone interact. energy: 0.385 local terms energy: -62.875441 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -98.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.212203 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.193 local terms energy: -53.354442 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -326.665577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665577 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.906 local terms energy: -103.599143 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.413 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: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -320.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.990819 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -96.436 Base-Backbone interact. energy: -1.338 local terms energy: -103.224935 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -319.864038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.864038 (E_RNA) where: Base-Base interactions energy: -213.775 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.018 local terms energy: -106.071330 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -30.504 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -310.354513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.354513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.354513 (E_RNA) where: Base-Base interactions energy: -206.010 where: short stacking energy: -92.039 Base-Backbone interact. energy: -1.945 local terms energy: -102.399675 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -287.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.448932 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.786 local terms energy: -92.826584 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -247.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.916397 (E_RNA) where: Base-Base interactions energy: -162.376 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.168 local terms energy: -85.371917 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -234.433573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.433573 (E_RNA) where: Base-Base interactions energy: -155.908 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.066 local terms energy: -78.459919 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -9.532 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -232.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.932361 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.304 local terms energy: -84.964826 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -17.712 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -90.609653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.609653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.609653 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.591 local terms energy: -56.903113 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -108.121676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.121676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.121676 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.119 local terms energy: -68.377597 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -10.339 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -330.925106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.925106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.925106 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -103.856 Base-Backbone interact. energy: -1.171 local terms energy: -107.584060 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -320.453977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453977 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.591 local terms energy: -102.027451 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -27.978 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: 369 Temperature: 1.000000 Total energy: -309.010365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.010365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.010365 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.017 local terms energy: -101.256924 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -29.385 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -315.441209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.441209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.441209 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.581 local terms energy: -105.774847 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -304.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.585332 (E_RNA) where: Base-Base interactions energy: -203.857 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.194 local terms energy: -100.534334 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -29.185 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -257.121169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121169 (E_RNA) where: Base-Base interactions energy: -181.603 where: short stacking energy: -79.130 Base-Backbone interact. energy: 0.030 local terms energy: -75.548324 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -18.720 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -263.604899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.604899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.604899 (E_RNA) where: Base-Base interactions energy: -174.223 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.299 local terms energy: -89.082459 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -236.089500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.089500 (E_RNA) where: Base-Base interactions energy: -153.502 where: short stacking energy: -75.285 Base-Backbone interact. energy: -0.095 local terms energy: -82.492514 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -18.810 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -98.029299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.029299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.029299 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.628 local terms energy: -63.699416 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -0.660 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -95.159925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.159925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.159925 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.161 local terms energy: -65.918406 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.601 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -326.650588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.650588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.650588 (E_RNA) where: Base-Base interactions energy: -217.657 where: short stacking energy: -93.088 Base-Backbone interact. energy: 0.833 local terms energy: -109.827039 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -326.154940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.154940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.154940 (E_RNA) where: Base-Base interactions energy: -215.523 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.023 local terms energy: -110.608278 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.322 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -315.949785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.949785 (E_RNA) where: Base-Base interactions energy: -213.142 where: short stacking energy: -92.902 Base-Backbone interact. energy: -1.048 local terms energy: -101.759711 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -304.542631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.542631 (E_RNA) where: Base-Base interactions energy: -208.855 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.060 local terms energy: -95.627863 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.426 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -256.648622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.648622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.648622 (E_RNA) where: Base-Base interactions energy: -166.966 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.448 local terms energy: -89.234099 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -21.375 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: 370 Temperature: 1.150000 Total energy: -302.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579018 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.212 local terms energy: -95.763445 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -25.758 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -236.134717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.134717 (E_RNA) where: Base-Base interactions energy: -166.021 where: short stacking energy: -70.074 Base-Backbone interact. energy: -2.503 local terms energy: -67.611231 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -262.373662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.373662 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.648 local terms energy: -89.343207 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -22.383 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -102.758923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.758923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.758923 (E_RNA) where: Base-Base interactions energy: -42.398 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.244 local terms energy: -60.117299 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -91.263582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.263582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.263582 (E_RNA) where: Base-Base interactions energy: -23.736 where: short stacking energy: -23.736 Base-Backbone interact. energy: -0.818 local terms energy: -66.708951 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -326.460590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.460590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.460590 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.736 local terms energy: -109.071811 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -14.405 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -319.933810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.933810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.933810 (E_RNA) where: Base-Base interactions energy: -214.028 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.301 local terms energy: -105.604730 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -318.630762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.630762 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.723 local terms energy: -107.481195 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.645 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: 371 Temperature: 1.050000 Total energy: -308.025439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025439 (E_RNA) where: Base-Base interactions energy: -205.979 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.006 local terms energy: -102.040713 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.183 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -258.093491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093491 (E_RNA) where: Base-Base interactions energy: -165.020 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.106 local terms energy: -92.967412 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -22.888 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -300.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.986777 (E_RNA) where: Base-Base interactions energy: -204.912 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.076 local terms energy: -95.999092 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -218.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757611 (E_RNA) where: Base-Base interactions energy: -133.232 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.007 local terms energy: -85.518820 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -243.665190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.665190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.665190 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.175 local terms energy: -81.178008 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -92.847001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.847001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.847001 (E_RNA) where: Base-Base interactions energy: -30.642 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.394 local terms energy: -61.811670 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -9.574 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -102.493007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.493007 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -32.111 Base-Backbone interact. energy: -0.629 local terms energy: -62.277559 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -325.335002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.335002 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.001 local terms energy: -105.927720 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -324.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365246 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.049 local terms energy: -104.200625 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.683 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -312.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084415 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.436 local terms energy: -100.686978 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -298.987335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.987335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.987335 (E_RNA) where: Base-Base interactions energy: -205.186 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.113 local terms energy: -93.688516 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -267.379818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379818 (E_RNA) where: Base-Base interactions energy: -170.932 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.116 local terms energy: -96.331281 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -24.533 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -233.597575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.597575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.597575 (E_RNA) where: Base-Base interactions energy: -143.223 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.454 local terms energy: -89.921377 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.242 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -254.689267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.689267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.689267 (E_RNA) where: Base-Base interactions energy: -175.964 where: short stacking energy: -68.299 Base-Backbone interact. energy: 1.408 local terms energy: -80.132873 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -14.253 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -208.925355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.925355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.925355 (E_RNA) where: Base-Base interactions energy: -140.727 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.285 local terms energy: -67.913958 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -10.460 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -105.299235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.299235 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -36.108 Base-Backbone interact. energy: 0.553 local terms energy: -66.779943 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.628 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -89.889736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889736 (E_RNA) where: Base-Base interactions energy: -32.593 where: short stacking energy: -26.367 Base-Backbone interact. energy: 0.676 local terms energy: -57.972714 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -324.047946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047946 (E_RNA) where: Base-Base interactions energy: -214.810 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.002 local terms energy: -109.236547 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -326.483554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.483554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.483554 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -100.878 Base-Backbone interact. energy: -1.678 local terms energy: -108.694979 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -32.140 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -320.295647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.295647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.295647 (E_RNA) where: Base-Base interactions energy: -220.186 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.967 local terms energy: -99.142222 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -308.595865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.595865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595865 (E_RNA) where: Base-Base interactions energy: -203.999 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.140 local terms energy: -104.456738 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -25.922 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -262.177531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.177531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.177531 (E_RNA) where: Base-Base interactions energy: -171.989 where: short stacking energy: -75.856 Base-Backbone interact. energy: -1.133 local terms energy: -89.055494 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -262.815812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815812 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.093 local terms energy: -86.869618 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -248.319342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.319342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.319342 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.039 local terms energy: -88.028761 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -216.754690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.754690 (E_RNA) where: Base-Base interactions energy: -135.337 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.006 local terms energy: -81.411662 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -93.569711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.569711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.569711 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -30.400 Base-Backbone interact. energy: -1.119 local terms energy: -61.771706 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -89.699627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.699627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.699627 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.379 local terms energy: -54.076696 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -326.939501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939501 (E_RNA) where: Base-Base interactions energy: -224.659 where: short stacking energy: -105.196 Base-Backbone interact. energy: 0.671 local terms energy: -102.952200 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -30.181 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: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -333.356927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.356927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.356927 (E_RNA) where: Base-Base interactions energy: -222.343 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.001 local terms energy: -111.013347 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -33.161 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -320.470390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.470390 (E_RNA) where: Base-Base interactions energy: -214.657 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.305 local terms energy: -105.507715 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -302.246263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.246263 (E_RNA) where: Base-Base interactions energy: -213.155 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.329 local terms energy: -88.762123 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -26.290 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -259.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.262347 (E_RNA) where: Base-Base interactions energy: -162.751 where: short stacking energy: -72.109 Base-Backbone interact. energy: 0.756 local terms energy: -97.266853 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -22.621 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -251.763109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.763109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.763109 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -77.826 Base-Backbone interact. energy: -0.134 local terms energy: -92.519681 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -254.574725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.574725 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.207 local terms energy: -86.588414 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.647 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -207.366802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.366802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.366802 (E_RNA) where: Base-Base interactions energy: -128.441 where: short stacking energy: -55.644 Base-Backbone interact. energy: -0.305 local terms energy: -78.620686 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -102.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.225340 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -27.616 Base-Backbone interact. energy: 1.482 local terms energy: -56.880998 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -0.431 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -103.276859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.276859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.276859 (E_RNA) where: Base-Base interactions energy: -36.288 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.508 local terms energy: -66.480510 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -324.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.019563 (E_RNA) where: Base-Base interactions energy: -217.957 where: short stacking energy: -100.269 Base-Backbone interact. energy: -1.179 local terms energy: -104.883642 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -312.263360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.263360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263360 (E_RNA) where: Base-Base interactions energy: -212.542 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.136 local terms energy: -99.585443 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -27.961 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -313.774533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774533 (E_RNA) where: Base-Base interactions energy: -214.416 where: short stacking energy: -101.361 Base-Backbone interact. energy: -1.171 local terms energy: -98.187787 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -30.672 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -308.105994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.105994 (E_RNA) where: Base-Base interactions energy: -203.292 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.631 local terms energy: -104.183425 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -29.426 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -275.069311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.069311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.069311 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.646 local terms energy: -83.291722 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -240.439210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.439210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.439210 (E_RNA) where: Base-Base interactions energy: -151.994 where: short stacking energy: -64.873 Base-Backbone interact. energy: -0.101 local terms energy: -88.344969 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -18.196 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -241.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.568329 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.300 local terms energy: -80.884745 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -199.916401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.916401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.916401 (E_RNA) where: Base-Base interactions energy: -126.305 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.412 local terms energy: -73.199016 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -10.080 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -107.237018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.237018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.237018 (E_RNA) where: Base-Base interactions energy: -46.392 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.062 local terms energy: -60.783689 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -99.012404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.012404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.012404 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.451 local terms energy: -65.352932 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -13.942 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -328.132558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.132558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.132558 (E_RNA) where: Base-Base interactions energy: -221.160 where: short stacking energy: -101.112 Base-Backbone interact. energy: -0.101 local terms energy: -106.870581 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -314.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847836 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.066 local terms energy: -98.899525 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.225 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -316.612736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.612736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612736 (E_RNA) where: Base-Base interactions energy: -220.151 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.645 local terms energy: -95.816870 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -307.727908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.727908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.727908 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.799 local terms energy: -93.533829 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -28.471 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -284.829815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.829815 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -79.875 Base-Backbone interact. energy: 0.531 local terms energy: -88.159459 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -213.418474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.418474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.418474 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.053 local terms energy: -78.488225 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -246.417460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.417460 (E_RNA) where: Base-Base interactions energy: -161.715 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.399 local terms energy: -84.303681 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -208.372900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.372900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372900 (E_RNA) where: Base-Base interactions energy: -134.112 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.148 local terms energy: -74.113205 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.937 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -99.995519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.995519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.995519 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.178 local terms energy: -60.435547 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -7.606 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -90.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.069402 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.512 local terms energy: -60.076549 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -319.599533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.599533 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -91.989 Base-Backbone interact. energy: -0.139 local terms energy: -107.608132 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -29.402 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: 377 Temperature: 0.950000 Total energy: -311.766521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.766521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.766521 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -95.554 Base-Backbone interact. energy: -0.722 local terms energy: -100.215414 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -311.495573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.495573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.495573 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -97.713 Base-Backbone interact. energy: 0.058 local terms energy: -98.301601 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -305.387006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.387006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.387006 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.758 local terms energy: -90.900581 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -26.224 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -280.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.940143 (E_RNA) where: Base-Base interactions energy: -190.955 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.055 local terms energy: -89.930599 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -256.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.235917 (E_RNA) where: Base-Base interactions energy: -163.110 where: short stacking energy: -71.900 Base-Backbone interact. energy: -0.243 local terms energy: -92.883667 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -205.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.173049 (E_RNA) where: Base-Base interactions energy: -130.817 where: short stacking energy: -60.759 Base-Backbone interact. energy: 0.608 local terms energy: -74.963789 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -223.479201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.479201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479201 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.249 local terms energy: -76.455457 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -93.463593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.463593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.463593 (E_RNA) where: Base-Base interactions energy: -30.400 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.478 local terms energy: -62.585264 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -10.055 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -5.035 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -99.441380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.441380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.441380 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -41.954 Base-Backbone interact. energy: 0.096 local terms energy: -57.583596 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -322.223342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.223342 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -93.381 Base-Backbone interact. energy: 0.372 local terms energy: -101.678704 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -27.932 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -317.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.389228 (E_RNA) where: Base-Base interactions energy: -213.081 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.018 local terms energy: -104.290190 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -320.193121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.193121 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.087 local terms energy: -95.563151 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -303.044177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.044177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044177 (E_RNA) where: Base-Base interactions energy: -202.608 where: short stacking energy: -92.682 Base-Backbone interact. energy: -0.139 local terms energy: -100.297480 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -285.012256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.012256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.012256 (E_RNA) where: Base-Base interactions energy: -186.652 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.027 local terms energy: -98.333074 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -267.397049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.397049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.397049 (E_RNA) where: Base-Base interactions energy: -181.493 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.379 local terms energy: -85.524560 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -191.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.460211 (E_RNA) where: Base-Base interactions energy: -114.785 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.860 local terms energy: -75.815187 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -15.078 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -193.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.308672 (E_RNA) where: Base-Base interactions energy: -123.476 where: short stacking energy: -53.035 Base-Backbone interact. energy: -0.206 local terms energy: -69.627256 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -97.504013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.504013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.504013 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -23.060 Base-Backbone interact. energy: 0.892 local terms energy: -71.051183 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -8.265 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -99.137967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.137967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137967 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -11.215 Base-Backbone interact. energy: -0.196 local terms energy: -55.571534 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -322.561263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.561263 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.128 local terms energy: -100.917130 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -27.323 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -319.888009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.888009 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.195 local terms energy: -104.632107 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -29.506 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -322.217831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.217831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.217831 (E_RNA) where: Base-Base interactions energy: -226.871 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.649 local terms energy: -94.698265 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -312.227963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.227963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.227963 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.039 local terms energy: -107.377788 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.596 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -258.482946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.482946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.482946 (E_RNA) where: Base-Base interactions energy: -164.541 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.623 local terms energy: -93.318891 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -218.637299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.637299 (E_RNA) where: Base-Base interactions energy: -134.032 where: short stacking energy: -65.761 Base-Backbone interact. energy: -0.035 local terms energy: -84.569687 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -233.501474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.501474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501474 (E_RNA) where: Base-Base interactions energy: -160.405 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.229 local terms energy: -72.867964 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -221.972631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.972631 (E_RNA) where: Base-Base interactions energy: -138.234 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.682 local terms energy: -83.056273 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -15.557 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -109.000263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.000263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.000263 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.041 local terms energy: -64.993257 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -95.841745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841745 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.385 local terms energy: -59.669951 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -331.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.656855 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.473 local terms energy: -107.513313 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -28.887 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: 380 Temperature: 0.950000 Total energy: -326.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253466 (E_RNA) where: Base-Base interactions energy: -221.843 where: short stacking energy: -99.492 Base-Backbone interact. energy: -1.363 local terms energy: -103.047233 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.804 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -320.183491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.183491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.183491 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.605 local terms energy: -99.842935 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -304.813874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.813874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.813874 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.783 local terms energy: -93.945618 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -303.447489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.447489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.447489 (E_RNA) where: Base-Base interactions energy: -218.044 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.027 local terms energy: -85.376750 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -28.173 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -216.957890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.957890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.957890 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.027 local terms energy: -72.031548 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -266.854893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.854893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854893 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.908 local terms energy: -76.365845 where: bonds (distance) C4'-P energy: -7.895 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -218.885415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.885415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.885415 (E_RNA) where: Base-Base interactions energy: -145.154 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.066 local terms energy: -73.665991 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -106.447047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.447047 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.004 local terms energy: -60.386886 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: 0.706 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -107.097295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.097295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097295 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -36.402 Base-Backbone interact. energy: -1.616 local terms energy: -64.610555 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -327.701639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.701639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.701639 (E_RNA) where: Base-Base interactions energy: -218.184 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.249 local terms energy: -109.268896 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.702 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -326.915833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.915833 (E_RNA) where: Base-Base interactions energy: -216.872 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.265 local terms energy: -109.779219 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -315.378134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.378134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.378134 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -96.061 Base-Backbone interact. energy: -2.079 local terms energy: -103.348801 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -306.468536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.468536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.468536 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.239 local terms energy: -102.008568 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -305.727885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727885 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.280 local terms energy: -103.039862 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -278.605029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.605029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.605029 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.568 local terms energy: -96.614380 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -216.391188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391188 (E_RNA) where: Base-Base interactions energy: -135.144 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.516 local terms energy: -80.731608 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -231.905887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.905887 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.211 local terms energy: -81.617463 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.557 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -98.865568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.865568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.865568 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -34.276 Base-Backbone interact. energy: -0.334 local terms energy: -64.255942 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -102.161252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.161252 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.396 local terms energy: -62.916759 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -7.912 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -336.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.018533 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.010 local terms energy: -99.323890 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -333.254588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.254588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.254588 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -101.179 Base-Backbone interact. energy: -1.574 local terms energy: -110.935070 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -316.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.021075 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.575 local terms energy: -104.164662 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -302.905650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.905650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.905650 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.922 local terms energy: -106.967611 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -276.289412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289412 (E_RNA) where: Base-Base interactions energy: -183.639 where: short stacking energy: -78.184 Base-Backbone interact. energy: 0.369 local terms energy: -93.020016 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -297.447896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.447896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.447896 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.004 local terms energy: -98.278749 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -28.685 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -232.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.094807 (E_RNA) where: Base-Base interactions energy: -157.414 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.098 local terms energy: -74.582745 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -216.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396301 (E_RNA) where: Base-Base interactions energy: -131.330 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.950 local terms energy: -84.117130 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -100.831424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831424 (E_RNA) where: Base-Base interactions energy: -37.872 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.184 local terms energy: -62.775982 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -92.152039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152039 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -31.927 Base-Backbone interact. energy: -0.125 local terms energy: -59.750631 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -329.905066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.905066 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.509 local terms energy: -105.643380 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -310.816100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.816100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816100 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.791 local terms energy: -91.990619 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.257 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -322.773421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.773421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.773421 (E_RNA) where: Base-Base interactions energy: -214.786 where: short stacking energy: -97.908 Base-Backbone interact. energy: 0.654 local terms energy: -108.641691 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -16.799 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -293.924737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.924737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.924737 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.084 local terms energy: -99.902737 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -302.383890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.383890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.383890 (E_RNA) where: Base-Base interactions energy: -204.123 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.508 local terms energy: -97.753388 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -29.597 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -293.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356324 (E_RNA) where: Base-Base interactions energy: -195.598 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.081 local terms energy: -97.677767 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -26.768 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -217.258111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.258111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.258111 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.326 local terms energy: -74.918589 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -15.172 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -219.886548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.886548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.886548 (E_RNA) where: Base-Base interactions energy: -155.426 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.237 local terms energy: -64.223865 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -109.585682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.585682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.585682 (E_RNA) where: Base-Base interactions energy: -40.530 where: short stacking energy: -40.501 Base-Backbone interact. energy: 1.259 local terms energy: -70.314142 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -4.724 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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -93.837832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.837832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.837832 (E_RNA) where: Base-Base interactions energy: -35.443 where: short stacking energy: -32.563 Base-Backbone interact. energy: 0.889 local terms energy: -59.283311 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -9.053 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -12.110 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: 384 Temperature: 0.900000 Total energy: -329.055090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.055090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.055090 (E_RNA) where: Base-Base interactions energy: -222.718 where: short stacking energy: -101.062 Base-Backbone interact. energy: -1.551 local terms energy: -104.785755 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -319.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084849 (E_RNA) where: Base-Base interactions energy: -218.062 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.007 local terms energy: -101.015410 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -310.493530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.493530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493530 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.224 local terms energy: -99.767026 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -26.807 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -294.135459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.135459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.135459 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.004 local terms energy: -95.936516 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -315.614081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.614081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.614081 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.023 local terms energy: -95.556182 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -26.213 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -285.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.492685 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.020 local terms energy: -91.357749 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -221.258029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.258029 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.399 local terms energy: -70.729670 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -208.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.625675 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.030 local terms energy: -65.967826 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -94.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.773144 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.291 local terms energy: -53.753922 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -95.274897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.274897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.274897 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.293 local terms energy: -55.627235 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -329.657858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.657858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.657858 (E_RNA) where: Base-Base interactions energy: -224.871 where: short stacking energy: -101.919 Base-Backbone interact. energy: -0.981 local terms energy: -103.806189 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -31.434 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -321.873563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.873563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.873563 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.296 local terms energy: -106.421820 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -319.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.125485 (E_RNA) where: Base-Base interactions energy: -218.210 where: short stacking energy: -102.693 Base-Backbone interact. energy: -0.792 local terms energy: -100.123302 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -309.385400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.385400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.385400 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.241 local terms energy: -91.256182 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -279.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.269514 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.104 local terms energy: -92.221955 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -23.090 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -285.994356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.994356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.994356 (E_RNA) where: Base-Base interactions energy: -195.362 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.639 local terms energy: -89.993222 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -266.646380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.646380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.646380 (E_RNA) where: Base-Base interactions energy: -177.509 where: short stacking energy: -78.841 Base-Backbone interact. energy: -1.573 local terms energy: -87.563982 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.289 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -238.471025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.471025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.471025 (E_RNA) where: Base-Base interactions energy: -153.317 where: short stacking energy: -72.767 Base-Backbone interact. energy: 0.116 local terms energy: -85.270060 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -115.620467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.620467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.620467 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.653 local terms energy: -70.131867 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -97.414189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.414189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.414189 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -28.333 Base-Backbone interact. energy: -1.372 local terms energy: -54.130324 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -5.783 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: 386 Temperature: 0.900000 Total energy: -330.550729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.550729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.550729 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -95.391 Base-Backbone interact. energy: -1.152 local terms energy: -111.189404 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -324.059939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.059939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059939 (E_RNA) where: Base-Base interactions energy: -217.896 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.218 local terms energy: -105.946363 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.178 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -315.907379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907379 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -94.495 Base-Backbone interact. energy: -1.298 local terms energy: -107.940350 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.976 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -318.512653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.512653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512653 (E_RNA) where: Base-Base interactions energy: -211.796 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.743 local terms energy: -105.974414 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.038 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -297.933642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.933642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.933642 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.043 local terms energy: -96.374782 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -29.573 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -257.459656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.459656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.459656 (E_RNA) where: Base-Base interactions energy: -176.173 where: short stacking energy: -76.181 Base-Backbone interact. energy: -0.022 local terms energy: -81.264615 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -244.708317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708317 (E_RNA) where: Base-Base interactions energy: -173.396 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.168 local terms energy: -71.144337 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -13.373 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -281.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.802771 (E_RNA) where: Base-Base interactions energy: -183.798 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.083 local terms energy: -97.921528 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -98.674095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674095 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -29.390 Base-Backbone interact. energy: -1.248 local terms energy: -56.561121 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -92.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899964 (E_RNA) where: Base-Base interactions energy: -31.966 where: short stacking energy: -31.966 Base-Backbone interact. energy: 2.294 local terms energy: -63.227304 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -319.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099910 (E_RNA) where: Base-Base interactions energy: -209.785 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.698 local terms energy: -108.616568 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -30.386 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -314.412585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.412585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.412585 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -94.111 Base-Backbone interact. energy: -1.548 local terms energy: -107.529297 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -308.895798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.895798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.895798 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -96.119 Base-Backbone interact. energy: -1.026 local terms energy: -104.798242 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -297.791023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.791023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.791023 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -86.141 Base-Backbone interact. energy: -0.091 local terms energy: -103.500866 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -16.386 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -302.138564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.138564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.138564 (E_RNA) where: Base-Base interactions energy: -202.012 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.329 local terms energy: -99.797057 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -272.615726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.615726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.615726 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.414 local terms energy: -77.671249 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -22.665 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: 387 Temperature: 1.200000 Total energy: -261.791443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791443 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -76.971 Base-Backbone interact. energy: -0.078 local terms energy: -91.579411 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -261.703963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703963 (E_RNA) where: Base-Base interactions energy: -179.655 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.001 local terms energy: -82.048083 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -27.930 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -88.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.897454 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -27.956 Base-Backbone interact. energy: -1.196 local terms energy: -52.571941 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -6.904 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -99.001042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.001042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.001042 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.135 local terms energy: -64.414731 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -10.199 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -330.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654631 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.245 local terms energy: -107.513474 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -323.524808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.524808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524808 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.307 local terms energy: -112.166431 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -32.927 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -311.012969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.012969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.012969 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.635 local terms energy: -107.068875 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -291.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155029 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -86.173 Base-Backbone interact. energy: -1.139 local terms energy: -95.315494 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -269.462911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.462911 (E_RNA) where: Base-Base interactions energy: -175.467 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.068 local terms energy: -93.927997 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -282.448318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.448318 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.027 local terms energy: -95.247720 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -24.106 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -254.024386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.024386 (E_RNA) where: Base-Base interactions energy: -172.910 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.148 local terms energy: -80.967258 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -213.124743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.124743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.124743 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.081 local terms energy: -77.817663 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -93.397139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.397139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.397139 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -35.363 Base-Backbone interact. energy: -0.380 local terms energy: -51.778401 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -5.415 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -92.441946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.441946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.441946 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.030 local terms energy: -60.728517 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -334.798219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798219 (E_RNA) where: Base-Base interactions energy: -229.001 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.367 local terms energy: -105.429648 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -318.010333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.010333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010333 (E_RNA) where: Base-Base interactions energy: -214.132 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.381 local terms energy: -103.496961 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.396 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -308.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.333625 (E_RNA) where: Base-Base interactions energy: -213.465 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.003 local terms energy: -94.866017 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -305.003128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.003128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.003128 (E_RNA) where: Base-Base interactions energy: -207.001 where: short stacking energy: -93.567 Base-Backbone interact. energy: -2.084 local terms energy: -95.918293 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -257.176968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.176968 (E_RNA) where: Base-Base interactions energy: -161.258 where: short stacking energy: -72.451 Base-Backbone interact. energy: -0.029 local terms energy: -95.889550 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -24.546 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -275.961115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961115 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.009 local terms energy: -85.722920 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -24.130 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -260.103873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.103873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.103873 (E_RNA) where: Base-Base interactions energy: -176.383 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.365 local terms energy: -83.356117 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -227.241528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.241528 (E_RNA) where: Base-Base interactions energy: -153.225 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.010 local terms energy: -74.006864 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -98.598646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598646 (E_RNA) where: Base-Base interactions energy: -37.199 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.064 local terms energy: -61.335585 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -95.200831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.200831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.200831 (E_RNA) where: Base-Base interactions energy: -32.832 where: short stacking energy: -31.895 Base-Backbone interact. energy: -0.104 local terms energy: -62.264915 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -12.416 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -336.831113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831113 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.073 local terms energy: -109.996083 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -323.832534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832534 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.072 local terms energy: -107.945457 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -315.436289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.436289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.436289 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -97.852 Base-Backbone interact. energy: -0.006 local terms energy: -101.928065 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -316.927233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.927233 (E_RNA) where: Base-Base interactions energy: -213.788 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.095 local terms energy: -103.044136 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -269.208208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.208208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.208208 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -81.392 Base-Backbone interact. energy: -0.107 local terms energy: -92.430265 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -276.033462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.033462 (E_RNA) where: Base-Base interactions energy: -181.295 where: short stacking energy: -72.208 Base-Backbone interact. energy: -0.963 local terms energy: -93.776398 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -24.949 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -238.602605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602605 (E_RNA) where: Base-Base interactions energy: -149.797 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.060 local terms energy: -88.745543 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -20.291 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -249.615050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.615050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.615050 (E_RNA) where: Base-Base interactions energy: -160.613 where: short stacking energy: -74.384 Base-Backbone interact. energy: -1.420 local terms energy: -87.581658 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -28.210 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -103.022828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.022828 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -27.452 Base-Backbone interact. energy: -0.750 local terms energy: -68.278190 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -13.077 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -103.524299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.524299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.524299 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -40.375 Base-Backbone interact. energy: -0.111 local terms energy: -63.338569 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -330.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252664 (E_RNA) where: Base-Base interactions energy: -224.700 where: short stacking energy: -101.673 Base-Backbone interact. energy: -1.378 local terms energy: -104.174664 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -321.885860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.885860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885860 (E_RNA) where: Base-Base interactions energy: -218.800 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.285 local terms energy: -102.801013 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -325.418495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418495 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.183 local terms energy: -109.378273 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.270 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -308.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919885 (E_RNA) where: Base-Base interactions energy: -212.350 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.009 local terms energy: -96.560977 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -264.637449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.637449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.637449 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.079 local terms energy: -86.612411 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -276.464250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464250 (E_RNA) where: Base-Base interactions energy: -185.317 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.177 local terms energy: -90.970567 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -231.709440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.709440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.709440 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -66.931 Base-Backbone interact. energy: 0.156 local terms energy: -79.993823 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -216.855802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.855802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.855802 (E_RNA) where: Base-Base interactions energy: -140.012 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.406 local terms energy: -76.438245 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -15.707 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -97.254416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.254416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.254416 (E_RNA) where: Base-Base interactions energy: -29.723 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.338 local terms energy: -67.193159 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -97.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979723 (E_RNA) where: Base-Base interactions energy: -31.324 where: short stacking energy: -26.544 Base-Backbone interact. energy: -0.108 local terms energy: -66.547737 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 0.262 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -326.684126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684126 (E_RNA) where: Base-Base interactions energy: -224.826 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.614 local terms energy: -101.243829 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -312.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.922456 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -94.397 Base-Backbone interact. energy: -1.518 local terms energy: -108.380656 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -305.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.433277 (E_RNA) where: Base-Base interactions energy: -204.715 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.968 local terms energy: -99.750606 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -310.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.422395 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.025 local terms energy: -101.098666 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.449 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -272.778747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.778747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.778747 (E_RNA) where: Base-Base interactions energy: -180.464 where: short stacking energy: -89.879 Base-Backbone interact. energy: 0.455 local terms energy: -92.769166 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -23.718 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -275.224832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.224832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.224832 (E_RNA) where: Base-Base interactions energy: -185.894 where: short stacking energy: -79.231 Base-Backbone interact. energy: -0.353 local terms energy: -88.977238 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -17.320 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -227.188017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188017 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.838 local terms energy: -78.303469 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -220.453341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.453341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.453341 (E_RNA) where: Base-Base interactions energy: -143.839 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.179 local terms energy: -76.435169 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -15.123 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -102.687006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.687006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.687006 (E_RNA) where: Base-Base interactions energy: -41.556 where: short stacking energy: -30.146 Base-Backbone interact. energy: 1.488 local terms energy: -62.619095 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -93.010914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.010914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.010914 (E_RNA) where: Base-Base interactions energy: -29.391 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.056 local terms energy: -63.563201 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -328.543205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543205 (E_RNA) where: Base-Base interactions energy: -220.604 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.966 local terms energy: -106.973384 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -30.015 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -325.906513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.906513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.906513 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.416 local terms energy: -105.754474 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -315.484079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.484079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.484079 (E_RNA) where: Base-Base interactions energy: -211.693 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.077 local terms energy: -103.713510 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -303.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223052 (E_RNA) where: Base-Base interactions energy: -209.627 where: short stacking energy: -88.214 Base-Backbone interact. energy: -0.843 local terms energy: -92.752519 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -263.765910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765910 (E_RNA) where: Base-Base interactions energy: -166.054 where: short stacking energy: -76.043 Base-Backbone interact. energy: -0.914 local terms energy: -96.798089 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -290.496234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.496234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.496234 (E_RNA) where: Base-Base interactions energy: -199.433 where: short stacking energy: -95.829 Base-Backbone interact. energy: -1.025 local terms energy: -90.038777 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -209.883903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.883903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.883903 (E_RNA) where: Base-Base interactions energy: -125.562 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.870 local terms energy: -83.451912 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -214.526745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.526745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.526745 (E_RNA) where: Base-Base interactions energy: -150.788 where: short stacking energy: -61.421 Base-Backbone interact. energy: 0.334 local terms energy: -64.072171 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -11.480 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -95.488433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.488433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.488433 (E_RNA) where: Base-Base interactions energy: -34.168 where: short stacking energy: -24.430 Base-Backbone interact. energy: -0.089 local terms energy: -61.231827 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -92.417870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.417870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.417870 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.080 local terms energy: -64.322212 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -328.704155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.704155 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -99.286 Base-Backbone interact. energy: -1.216 local terms energy: -104.873724 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -10.834 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -313.177756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177756 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.003 local terms energy: -108.236033 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.721 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -324.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.663723 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.004 local terms energy: -110.473204 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -308.243216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.243216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.243216 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.550 local terms energy: -94.645370 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -294.717671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717671 (E_RNA) where: Base-Base interactions energy: -189.683 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.354 local terms energy: -104.680924 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.381 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -297.064138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.064138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064138 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.003 local terms energy: -103.541991 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -28.787 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -246.775035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.775035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.775035 (E_RNA) where: Base-Base interactions energy: -168.839 where: short stacking energy: -68.123 Base-Backbone interact. energy: 1.782 local terms energy: -79.718223 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -221.015170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.015170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.015170 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -64.103 Base-Backbone interact. energy: 0.133 local terms energy: -76.187466 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -108.924046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.924046 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.259 local terms energy: -71.028064 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -7.457 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -99.323381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.323381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.323381 (E_RNA) where: Base-Base interactions energy: -42.474 where: short stacking energy: -36.992 Base-Backbone interact. energy: -0.047 local terms energy: -56.802468 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -7.366 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -318.915240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.915240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.915240 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.005 local terms energy: -104.093799 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -318.978510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978510 (E_RNA) where: Base-Base interactions energy: -213.809 where: short stacking energy: -96.061 Base-Backbone interact. energy: -0.007 local terms energy: -105.162660 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -310.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.043157 (E_RNA) where: Base-Base interactions energy: -211.475 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.045 local terms energy: -98.523393 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.285 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -300.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724296 (E_RNA) where: Base-Base interactions energy: -201.727 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.003 local terms energy: -98.994801 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -15.952 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: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -297.370553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.370553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.370553 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -85.075 Base-Backbone interact. energy: -1.091 local terms energy: -96.311794 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -289.124492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.124492 (E_RNA) where: Base-Base interactions energy: -187.912 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.018 local terms energy: -101.193733 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -259.410138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.410138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.410138 (E_RNA) where: Base-Base interactions energy: -173.497 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.080 local terms energy: -85.833462 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -25.730 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -128.239365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.239365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.239365 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.055 local terms energy: -73.717484 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -184.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.685019 (E_RNA) where: Base-Base interactions energy: -124.125 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.196 local terms energy: -60.363519 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -93.168136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168136 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -31.927 Base-Backbone interact. energy: 2.989 local terms energy: -62.409830 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -316.647512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.647512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.647512 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.868 local terms energy: -102.936031 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -13.455 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -330.828568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.828568 (E_RNA) where: Base-Base interactions energy: -224.594 where: short stacking energy: -104.713 Base-Backbone interact. energy: 1.067 local terms energy: -107.301612 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -31.113 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -307.411937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.411937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.411937 (E_RNA) where: Base-Base interactions energy: -201.703 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.468 local terms energy: -105.240601 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -315.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.969520 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.630 local terms energy: -109.759994 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -289.606621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.606621 (E_RNA) where: Base-Base interactions energy: -195.049 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.018 local terms energy: -94.539529 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -24.000 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -267.070004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.070004 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -76.492 Base-Backbone interact. energy: -1.015 local terms energy: -95.470128 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -20.795 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: 396 Temperature: 1.200000 Total energy: -264.066969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.066969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.066969 (E_RNA) where: Base-Base interactions energy: -186.032 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.897 local terms energy: -77.137874 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -108.304243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.304243 (E_RNA) where: Base-Base interactions energy: -38.757 where: short stacking energy: -38.757 Base-Backbone interact. energy: -0.464 local terms energy: -69.083199 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -113.839045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.839045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.839045 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.331 local terms energy: -75.760440 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -142.365370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.365370 (E_RNA) where: Base-Base interactions energy: -73.463 where: short stacking energy: -31.595 Base-Backbone interact. energy: 0.199 local terms energy: -69.101183 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -328.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.149912 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.642 local terms energy: -109.788656 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -29.507 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -329.442604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442604 (E_RNA) where: Base-Base interactions energy: -224.303 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.363 local terms energy: -104.776506 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -29.229 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -301.780509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.780509 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.032 local terms energy: -103.671088 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -25.594 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -309.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.629090 (E_RNA) where: Base-Base interactions energy: -211.170 where: short stacking energy: -97.956 Base-Backbone interact. energy: -1.179 local terms energy: -97.280681 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -27.920 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -274.792941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.792941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792941 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.331 local terms energy: -83.542931 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -15.292 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -262.966243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.966243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.966243 (E_RNA) where: Base-Base interactions energy: -177.201 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.007 local terms energy: -85.758026 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -246.712305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.712305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.712305 (E_RNA) where: Base-Base interactions energy: -160.002 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.015 local terms energy: -86.696237 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -20.398 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -115.464045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.464045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.464045 (E_RNA) where: Base-Base interactions energy: -43.280 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.389 local terms energy: -71.795426 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -8.009 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -107.471266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.471266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.471266 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.003 local terms energy: -65.628367 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -2.115 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -95.636488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.636488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.636488 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.129 local terms energy: -56.670414 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -326.662541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.662541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662541 (E_RNA) where: Base-Base interactions energy: -220.385 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.284 local terms energy: -105.994085 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -307.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359341 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.135 local terms energy: -94.741132 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.104 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -317.208379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.208379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.208379 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -103.131 Base-Backbone interact. energy: -1.033 local terms energy: -91.753699 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -26.953 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -303.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.148435 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.369 local terms energy: -105.877094 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -275.030451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.030451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.030451 (E_RNA) where: Base-Base interactions energy: -194.330 where: short stacking energy: -68.906 Base-Backbone interact. energy: -2.089 local terms energy: -78.611973 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -281.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.286190 (E_RNA) where: Base-Base interactions energy: -194.895 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.287 local terms energy: -86.104046 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -233.701471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701471 (E_RNA) where: Base-Base interactions energy: -159.001 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.116 local terms energy: -74.585147 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -105.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305695 (E_RNA) where: Base-Base interactions energy: -46.060 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.422 local terms energy: -58.823371 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -98.667208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.667208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.667208 (E_RNA) where: Base-Base interactions energy: -32.341 where: short stacking energy: -30.281 Base-Backbone interact. energy: 2.210 local terms energy: -68.536439 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -96.807593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.807593 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -37.230 Base-Backbone interact. energy: -1.249 local terms energy: -50.836490 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -326.344760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.344760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.344760 (E_RNA) where: Base-Base interactions energy: -218.473 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.091 local terms energy: -107.780400 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -319.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.168681 (E_RNA) where: Base-Base interactions energy: -218.590 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.012 local terms energy: -100.566841 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -319.833990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.833990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.833990 (E_RNA) where: Base-Base interactions energy: -216.166 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.926 local terms energy: -102.741672 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -296.463971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.463971 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -92.941 Base-Backbone interact. energy: 0.312 local terms energy: -91.337161 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -304.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128597 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.153 local terms energy: -94.488958 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -224.085369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.085369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.085369 (E_RNA) where: Base-Base interactions energy: -143.683 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.260 local terms energy: -80.142864 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.534 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -254.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601896 (E_RNA) where: Base-Base interactions energy: -165.515 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.011 local terms energy: -89.076019 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -24.747 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -105.080302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.080302 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.176 local terms energy: -71.245593 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -13.517 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -95.093341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.093341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.093341 (E_RNA) where: Base-Base interactions energy: -39.024 where: short stacking energy: -26.711 Base-Backbone interact. energy: -0.218 local terms energy: -55.850895 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: 1.815 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -108.100637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100637 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -26.962 Base-Backbone interact. energy: 2.303 local terms energy: -60.814240 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -322.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417969 (E_RNA) where: Base-Base interactions energy: -215.761 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.059 local terms energy: -106.598423 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -324.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.079273 (E_RNA) where: Base-Base interactions energy: -215.801 where: short stacking energy: -96.889 Base-Backbone interact. energy: 0.433 local terms energy: -108.710643 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -29.324 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -318.665581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665581 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.022 local terms energy: -106.035334 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -312.896877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.896877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.896877 (E_RNA) where: Base-Base interactions energy: -211.170 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.501 local terms energy: -101.225519 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -16.232 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -299.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.872578 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -94.585 Base-Backbone interact. energy: -1.187 local terms energy: -96.951843 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.251 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -223.002125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002125 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.381 local terms energy: -73.438240 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -263.098019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.098019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.098019 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.008 local terms energy: -86.292166 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -109.911250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.911250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.911250 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -42.032 Base-Backbone interact. energy: -0.093 local terms energy: -63.188341 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -142.194866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.194866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.194866 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.236 local terms energy: -54.169384 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -98.572064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.572064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.572064 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.137 local terms energy: -62.135347 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -5.947 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -326.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.564891 (E_RNA) where: Base-Base interactions energy: -219.583 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.006 local terms energy: -106.975909 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -322.846007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.846007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.846007 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.001 local terms energy: -106.516903 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -315.491447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.491447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.491447 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.294 local terms energy: -99.990322 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -302.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811611 (E_RNA) where: Base-Base interactions energy: -206.016 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.051 local terms energy: -96.744521 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -310.127597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.127597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127597 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.418 local terms energy: -100.477695 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -222.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.110787 (E_RNA) where: Base-Base interactions energy: -142.807 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.143 local terms energy: -79.161492 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -16.040 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -213.054945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.054945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.054945 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -54.585 Base-Backbone interact. energy: -1.925 local terms energy: -71.129807 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -157.344423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.344423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.344423 (E_RNA) where: Base-Base interactions energy: -89.622 where: short stacking energy: -40.636 Base-Backbone interact. energy: -0.292 local terms energy: -67.430471 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -7.101 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -103.757018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757018 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -37.166 Base-Backbone interact. energy: 0.069 local terms energy: -65.270002 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -101.275659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.275659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.275659 (E_RNA) where: Base-Base interactions energy: -45.656 where: short stacking energy: -39.610 Base-Backbone interact. energy: 0.167 local terms energy: -55.786874 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -12.252 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -325.638837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.638837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.638837 (E_RNA) where: Base-Base interactions energy: -221.512 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.404 local terms energy: -103.723143 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.977 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -322.441398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441398 (E_RNA) where: Base-Base interactions energy: -217.503 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.603 local terms energy: -104.334570 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -16.674 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -318.363517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.363517 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.330 local terms energy: -104.430165 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -304.092532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092532 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -95.979 Base-Backbone interact. energy: -0.591 local terms energy: -99.781003 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -244.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.082841 (E_RNA) where: Base-Base interactions energy: -161.612 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.152 local terms energy: -82.318992 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -19.350 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -294.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.755857 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.162 local terms energy: -98.059892 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -201.573513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.573513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573513 (E_RNA) where: Base-Base interactions energy: -125.827 where: short stacking energy: -57.853 Base-Backbone interact. energy: -0.690 local terms energy: -75.056407 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -11.966 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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -149.462910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.462910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.462910 (E_RNA) where: Base-Base interactions energy: -79.446 where: short stacking energy: -38.502 Base-Backbone interact. energy: 0.194 local terms energy: -70.210794 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -96.363150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.363150 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -26.587 Base-Backbone interact. energy: -0.351 local terms energy: -51.474516 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: 2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.868846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868846 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -42.848 Base-Backbone interact. energy: 0.503 local terms energy: -63.524423 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -334.968048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.968048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.968048 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -99.095 Base-Backbone interact. energy: -0.134 local terms energy: -108.385278 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -29.797 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: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -331.841905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.841905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.841905 (E_RNA) where: Base-Base interactions energy: -223.187 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.544 local terms energy: -108.110917 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -31.065 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -315.609186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.609186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.609186 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -96.679 Base-Backbone interact. energy: -1.652 local terms energy: -102.333256 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -31.158 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: 403 Temperature: 1.050000 Total energy: -292.678568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.678568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.678568 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.008 local terms energy: -96.681482 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -228.019221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.019221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.019221 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -63.933 Base-Backbone interact. energy: -0.122 local terms energy: -83.100708 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -16.706 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -286.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076202 (E_RNA) where: Base-Base interactions energy: -189.260 where: short stacking energy: -84.950 Base-Backbone interact. energy: -0.167 local terms energy: -96.649159 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -215.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.127991 (E_RNA) where: Base-Base interactions energy: -142.676 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.299 local terms energy: -72.153234 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -206.253367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.253367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253367 (E_RNA) where: Base-Base interactions energy: -126.157 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.225 local terms energy: -79.871666 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -113.789219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.789219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.789219 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -43.447 Base-Backbone interact. energy: 1.468 local terms energy: -71.256297 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -102.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.157955 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -29.998 Base-Backbone interact. energy: -0.904 local terms energy: -55.543122 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -2.185 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -334.722683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.722683 (E_RNA) where: Base-Base interactions energy: -232.915 where: short stacking energy: -104.310 Base-Backbone interact. energy: -0.248 local terms energy: -101.560141 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -316.399841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.399841 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.209 local terms energy: -101.868733 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -31.633 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -311.377583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.377583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.377583 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.667 local terms energy: -105.909786 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -305.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962568 (E_RNA) where: Base-Base interactions energy: -202.897 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.195 local terms energy: -102.870259 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -300.203258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.203258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.203258 (E_RNA) where: Base-Base interactions energy: -209.192 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.157 local terms energy: -90.853716 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -238.586599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.586599 (E_RNA) where: Base-Base interactions energy: -155.507 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.199 local terms energy: -82.880568 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -13.269 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -203.812591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.812591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.812591 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.216 local terms energy: -70.405365 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -12.231 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -207.564922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.564922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.564922 (E_RNA) where: Base-Base interactions energy: -137.408 where: short stacking energy: -59.264 Base-Backbone interact. energy: 0.017 local terms energy: -70.174201 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -11.791 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -96.519415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.519415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.519415 (E_RNA) where: Base-Base interactions energy: -29.931 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.591 local terms energy: -65.997496 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -8.395 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -96.664548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.664548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.664548 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.233 local terms energy: -53.068846 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -10.415 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -322.510545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510545 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -98.953 Base-Backbone interact. energy: 0.371 local terms energy: -107.335524 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -328.490676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.490676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490676 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -100.524 Base-Backbone interact. energy: -1.099 local terms energy: -110.132209 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.434 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -320.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020377 (E_RNA) where: Base-Base interactions energy: -217.428 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.001 local terms energy: -102.591392 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -304.591194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591194 (E_RNA) where: Base-Base interactions energy: -212.283 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.009 local terms energy: -92.299358 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -304.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.667482 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -92.910 Base-Backbone interact. energy: 0.784 local terms energy: -96.924818 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.987 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -214.236346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.236346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.236346 (E_RNA) where: Base-Base interactions energy: -142.797 where: short stacking energy: -47.876 Base-Backbone interact. energy: -0.463 local terms energy: -70.975513 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -210.883997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.883997 (E_RNA) where: Base-Base interactions energy: -128.948 where: short stacking energy: -52.538 Base-Backbone interact. energy: 0.641 local terms energy: -82.577686 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -214.746877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.746877 (E_RNA) where: Base-Base interactions energy: -131.902 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.166 local terms energy: -82.678516 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -18.133 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -102.409061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.409061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.409061 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.107 local terms energy: -65.555100 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.430 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -98.197603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.197603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.197603 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -31.978 Base-Backbone interact. energy: -0.226 local terms energy: -56.988543 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -331.069039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069039 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -101.175 Base-Backbone interact. energy: -1.824 local terms energy: -108.199429 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -17.547 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: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -319.841096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.841096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.841096 (E_RNA) where: Base-Base interactions energy: -216.800 where: short stacking energy: -97.194 Base-Backbone interact. energy: -1.717 local terms energy: -101.324863 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -315.390862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.390862 (E_RNA) where: Base-Base interactions energy: -208.525 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.010 local terms energy: -106.855916 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -30.202 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -312.668469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668469 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.315 local terms energy: -96.331060 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -13.612 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -293.145615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.145615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.145615 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.224 local terms energy: -100.199366 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -227.724662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.724662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.724662 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.196 local terms energy: -74.511338 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -204.519229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.519229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.519229 (E_RNA) where: Base-Base interactions energy: -132.268 where: short stacking energy: -54.614 Base-Backbone interact. energy: -0.105 local terms energy: -72.146608 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -206.041947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.041947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.041947 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.012 local terms energy: -65.935309 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -111.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.550452 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.128 local terms energy: -75.502124 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -102.708885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708885 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.384 local terms energy: -62.943664 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -326.287457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287457 (E_RNA) where: Base-Base interactions energy: -215.550 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.247 local terms energy: -110.490785 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -328.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794173 (E_RNA) where: Base-Base interactions energy: -222.025 where: short stacking energy: -100.714 Base-Backbone interact. energy: -1.350 local terms energy: -105.419106 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -30.264 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -311.406750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406750 (E_RNA) where: Base-Base interactions energy: -209.985 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.002 local terms energy: -101.420150 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.363 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -306.318418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.318418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.318418 (E_RNA) where: Base-Base interactions energy: -206.107 where: short stacking energy: -88.740 Base-Backbone interact. energy: -0.233 local terms energy: -99.978626 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -296.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420005 (E_RNA) where: Base-Base interactions energy: -194.077 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.326 local terms energy: -102.017121 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -222.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473005 (E_RNA) where: Base-Base interactions energy: -142.893 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.064 local terms energy: -79.516355 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -16.238 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -228.750048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.750048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.750048 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.694 local terms energy: -73.218751 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -120.155321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.155321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.155321 (E_RNA) where: Base-Base interactions energy: -56.540 where: short stacking energy: -36.840 Base-Backbone interact. energy: -2.125 local terms energy: -61.489998 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -197.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546769 (E_RNA) where: Base-Base interactions energy: -135.183 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.854 local terms energy: -61.510110 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -4.734 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -91.908986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.908986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.908986 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -31.609 Base-Backbone interact. energy: 1.981 local terms energy: -59.852008 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -326.373757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.373757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.373757 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.564 local terms energy: -99.880694 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -313.964905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.964905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.964905 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.011 local terms energy: -107.928872 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -28.754 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -313.922289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922289 (E_RNA) where: Base-Base interactions energy: -211.843 where: short stacking energy: -94.999 Base-Backbone interact. energy: -1.251 local terms energy: -100.828424 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -317.431601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.431601 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.010 local terms energy: -99.241223 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -13.823 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -303.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804743 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.232 local terms energy: -100.070448 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -12.884 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -220.524505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.524505 (E_RNA) where: Base-Base interactions energy: -131.710 where: short stacking energy: -59.078 Base-Backbone interact. energy: -0.027 local terms energy: -88.787033 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -256.235086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.235086 (E_RNA) where: Base-Base interactions energy: -172.269 where: short stacking energy: -63.228 Base-Backbone interact. energy: 0.141 local terms energy: -84.106448 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -117.370364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.370364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.370364 (E_RNA) where: Base-Base interactions energy: -47.049 where: short stacking energy: -39.994 Base-Backbone interact. energy: 1.075 local terms energy: -71.396338 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -11.988 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -217.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.129999 (E_RNA) where: Base-Base interactions energy: -145.488 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.172 local terms energy: -71.470016 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -110.242227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.242227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.242227 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -36.580 Base-Backbone interact. energy: 1.140 local terms energy: -65.197914 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -10.398 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -327.733166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.733166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.733166 (E_RNA) where: Base-Base interactions energy: -216.347 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.602 local terms energy: -110.783653 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -318.930946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.930946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.930946 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -96.119 Base-Backbone interact. energy: -0.271 local terms energy: -103.071897 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -317.323171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.323171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.323171 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -96.761 Base-Backbone interact. energy: -1.508 local terms energy: -111.238481 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.094 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: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -299.785853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.785853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.785853 (E_RNA) where: Base-Base interactions energy: -208.142 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.026 local terms energy: -91.617824 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -298.903075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.903075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.903075 (E_RNA) where: Base-Base interactions energy: -200.389 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.900 local terms energy: -97.614027 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -26.280 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -223.080327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.080327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.080327 (E_RNA) where: Base-Base interactions energy: -141.543 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.015 local terms energy: -81.522159 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -17.631 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -215.567810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567810 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.183 local terms energy: -81.021465 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -223.837968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.837968 (E_RNA) where: Base-Base interactions energy: -149.785 where: short stacking energy: -72.340 Base-Backbone interact. energy: -0.050 local terms energy: -74.003590 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.703 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -107.257000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.257000 (E_RNA) where: Base-Base interactions energy: -37.080 where: short stacking energy: -27.973 Base-Backbone interact. energy: -2.734 local terms energy: -67.443079 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.641 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -104.022594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.022594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.022594 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -37.060 Base-Backbone interact. energy: 0.037 local terms energy: -66.999306 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -327.572163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.572163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.572163 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.002 local terms energy: -106.880196 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.238 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -320.980159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.980159 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.703 local terms energy: -104.127541 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -29.119 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -304.550831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.550831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.550831 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.993 local terms energy: -98.615933 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -309.633563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.633563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.633563 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.002 local terms energy: -107.550710 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -27.909 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -302.347119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.347119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.347119 (E_RNA) where: Base-Base interactions energy: -200.460 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.238 local terms energy: -101.648694 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -224.347231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.347231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.347231 (E_RNA) where: Base-Base interactions energy: -136.211 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.187 local terms energy: -87.949376 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -13.836 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -213.674211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.674211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.674211 (E_RNA) where: Base-Base interactions energy: -132.130 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.006 local terms energy: -81.537540 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -206.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.202204 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.101 local terms energy: -80.372394 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -101.121662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121662 (E_RNA) where: Base-Base interactions energy: -32.321 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.078 local terms energy: -68.722640 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.878 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -100.283239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283239 (E_RNA) where: Base-Base interactions energy: -31.926 where: short stacking energy: -27.553 Base-Backbone interact. energy: 0.155 local terms energy: -68.512804 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -328.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050399 (E_RNA) where: Base-Base interactions energy: -228.871 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.502 local terms energy: -98.678047 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.138 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -317.735602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735602 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.157 local terms energy: -111.475297 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -315.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.352000 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.672 local terms energy: -105.580848 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.626 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: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -311.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.340465 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.741 local terms energy: -104.244947 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -297.413670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.413670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.413670 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.004 local terms energy: -92.652486 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -28.112 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -189.927988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927988 (E_RNA) where: Base-Base interactions energy: -123.682 where: short stacking energy: -52.414 Base-Backbone interact. energy: -0.257 local terms energy: -65.988212 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -199.375979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.375979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.375979 (E_RNA) where: Base-Base interactions energy: -123.998 where: short stacking energy: -65.455 Base-Backbone interact. energy: 0.385 local terms energy: -75.763200 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -188.123374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.123374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.123374 (E_RNA) where: Base-Base interactions energy: -122.380 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.077 local terms energy: -65.665815 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -92.153880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.153880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.153880 (E_RNA) where: Base-Base interactions energy: -31.382 where: short stacking energy: -29.157 Base-Backbone interact. energy: -0.517 local terms energy: -60.254667 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -9.085 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -98.930375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.930375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.930375 (E_RNA) where: Base-Base interactions energy: -29.811 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.083 local terms energy: -69.036837 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -326.893291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893291 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -95.406 Base-Backbone interact. energy: -1.439 local terms energy: -107.146793 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -322.143859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143859 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.005 local terms energy: -98.396143 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -313.584931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.584931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.584931 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.089 local terms energy: -101.857653 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.444 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -308.857209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.857209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.857209 (E_RNA) where: Base-Base interactions energy: -204.770 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.586 local terms energy: -103.501249 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -274.692097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692097 (E_RNA) where: Base-Base interactions energy: -180.840 where: short stacking energy: -89.690 Base-Backbone interact. energy: -1.442 local terms energy: -92.410154 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -25.024 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -214.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.576836 (E_RNA) where: Base-Base interactions energy: -132.373 where: short stacking energy: -60.709 Base-Backbone interact. energy: -1.484 local terms energy: -80.719409 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -217.705946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.705946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.705946 (E_RNA) where: Base-Base interactions energy: -142.463 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.902 local terms energy: -74.341814 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -226.797973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.797973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.797973 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.176 local terms energy: -87.335315 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -10.199 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -113.390897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390897 (E_RNA) where: Base-Base interactions energy: -49.081 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.110 local terms energy: -64.199329 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -89.658807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.658807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.658807 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.994 local terms energy: -58.055946 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -335.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.823885 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.398 local terms energy: -111.614055 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -322.746788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.746788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.746788 (E_RNA) where: Base-Base interactions energy: -219.930 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.002 local terms energy: -102.814706 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -306.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.790764 (E_RNA) where: Base-Base interactions energy: -214.061 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.001 local terms energy: -92.729439 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -300.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254774 (E_RNA) where: Base-Base interactions energy: -207.103 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.201 local terms energy: -92.950663 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -307.969832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.969832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.969832 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.809 local terms energy: -102.535630 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -231.748555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.748555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.748555 (E_RNA) where: Base-Base interactions energy: -144.038 where: short stacking energy: -66.389 Base-Backbone interact. energy: -0.151 local terms energy: -87.558823 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -200.196013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.196013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.196013 (E_RNA) where: Base-Base interactions energy: -129.761 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.467 local terms energy: -69.968411 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -244.073821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.073821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.073821 (E_RNA) where: Base-Base interactions energy: -166.728 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.351 local terms energy: -76.994983 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -97.614836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.614836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614836 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -23.166 Base-Backbone interact. energy: -0.423 local terms energy: -59.920272 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -100.426949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.426949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.426949 (E_RNA) where: Base-Base interactions energy: -33.097 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.405 local terms energy: -66.925693 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.901 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -341.805537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.805537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.805537 (E_RNA) where: Base-Base interactions energy: -228.899 where: short stacking energy: -106.222 Base-Backbone interact. energy: -1.528 local terms energy: -111.378017 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.056 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -313.149074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.149074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.149074 (E_RNA) where: Base-Base interactions energy: -215.420 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.001 local terms energy: -97.727716 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -321.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584406 (E_RNA) where: Base-Base interactions energy: -217.150 where: short stacking energy: -93.822 Base-Backbone interact. energy: -0.043 local terms energy: -104.391474 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -312.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.862193 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.414 local terms energy: -102.835853 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.043 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -306.646354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.646354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.646354 (E_RNA) where: Base-Base interactions energy: -202.602 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.045 local terms energy: -103.998917 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -247.364204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.364204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.364204 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.479 local terms energy: -84.782470 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -243.507400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.507400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.507400 (E_RNA) where: Base-Base interactions energy: -153.783 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.372 local terms energy: -89.352048 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -191.045953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.045953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.045953 (E_RNA) where: Base-Base interactions energy: -127.560 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.463 local terms energy: -63.023296 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -8.002 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -98.255410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.255410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.255410 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.118 local terms energy: -57.514298 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -10.484 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -99.847098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.847098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.847098 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -28.453 Base-Backbone interact. energy: -1.129 local terms energy: -59.784241 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -331.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.034030 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.010 local terms energy: -109.320680 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -322.130108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.130108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.130108 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.009 local terms energy: -107.367755 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -313.923886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.923886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.923886 (E_RNA) where: Base-Base interactions energy: -214.614 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.279 local terms energy: -99.030772 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -322.742375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.742375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742375 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.218 local terms energy: -103.161489 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -29.312 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -303.269014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269014 (E_RNA) where: Base-Base interactions energy: -200.372 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.158 local terms energy: -102.738443 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -244.467805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467805 (E_RNA) where: Base-Base interactions energy: -162.990 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.626 local terms energy: -80.851902 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -217.379369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379369 (E_RNA) where: Base-Base interactions energy: -135.741 where: short stacking energy: -56.839 Base-Backbone interact. energy: 0.194 local terms energy: -81.831836 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -13.618 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -235.055651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055651 (E_RNA) where: Base-Base interactions energy: -148.406 where: short stacking energy: -68.659 Base-Backbone interact. energy: 0.026 local terms energy: -86.675886 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -103.624568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.624568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.624568 (E_RNA) where: Base-Base interactions energy: -35.456 where: short stacking energy: -34.990 Base-Backbone interact. energy: -0.316 local terms energy: -67.852137 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -104.025639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025639 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -32.425 Base-Backbone interact. energy: 0.406 local terms energy: -54.616687 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -326.712848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.712848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712848 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.021 local terms energy: -107.774287 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -321.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.558073 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -98.138 Base-Backbone interact. energy: 0.412 local terms energy: -107.769600 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.089 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: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -311.684380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.684380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.684380 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -95.704 Base-Backbone interact. energy: -1.490 local terms energy: -103.822612 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.091 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -300.701596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701596 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.307 local terms energy: -99.137480 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -16.389 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -292.640774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.640774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.640774 (E_RNA) where: Base-Base interactions energy: -204.512 where: short stacking energy: -99.102 Base-Backbone interact. energy: -1.365 local terms energy: -86.764067 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -243.208551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.208551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208551 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -61.581 Base-Backbone interact. energy: -0.245 local terms energy: -81.389214 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -237.509801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.509801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.509801 (E_RNA) where: Base-Base interactions energy: -158.426 where: short stacking energy: -65.290 Base-Backbone interact. energy: 0.595 local terms energy: -79.678291 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -12.941 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -218.212907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.212907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.212907 (E_RNA) where: Base-Base interactions energy: -130.445 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.643 local terms energy: -87.124719 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -101.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.318740 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -29.142 Base-Backbone interact. energy: -1.253 local terms energy: -51.173859 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -98.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.863426 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -37.346 Base-Backbone interact. energy: 1.032 local terms energy: -62.549754 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -325.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810638 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -102.357 Base-Backbone interact. energy: 2.252 local terms energy: -103.798157 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.296 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -323.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471844 (E_RNA) where: Base-Base interactions energy: -218.958 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.327 local terms energy: -104.186983 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -319.028294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.028294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.028294 (E_RNA) where: Base-Base interactions energy: -213.303 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.040 local terms energy: -105.685782 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -307.104958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.104958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.104958 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.862 local terms energy: -96.065931 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -292.326561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.326561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.326561 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.015 local terms energy: -93.775267 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -291.100704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.100704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.100704 (E_RNA) where: Base-Base interactions energy: -189.608 where: short stacking energy: -75.335 Base-Backbone interact. energy: -0.304 local terms energy: -101.188919 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -28.712 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -251.849954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.849954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.849954 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.664 local terms energy: -91.643255 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -238.931895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.931895 (E_RNA) where: Base-Base interactions energy: -162.554 where: short stacking energy: -63.614 Base-Backbone interact. energy: 0.267 local terms energy: -76.644037 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -12.633 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -105.562685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562685 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -17.050 Base-Backbone interact. energy: 1.216 local terms energy: -60.402349 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -93.456471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.456471 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.102 local terms energy: -57.005753 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -320.323086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.323086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.323086 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.415 local terms energy: -107.287634 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -325.078716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.078716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.078716 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.571 local terms energy: -103.768183 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -322.918448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918448 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.700 local terms energy: -107.874562 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -309.685488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685488 (E_RNA) where: Base-Base interactions energy: -215.812 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.232 local terms energy: -93.641448 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -298.283996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.283996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.283996 (E_RNA) where: Base-Base interactions energy: -192.727 where: short stacking energy: -90.193 Base-Backbone interact. energy: -1.473 local terms energy: -104.084235 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -289.041736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.041736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041736 (E_RNA) where: Base-Base interactions energy: -191.395 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.668 local terms energy: -96.978808 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -246.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.422539 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -64.877 Base-Backbone interact. energy: -1.078 local terms energy: -81.429075 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -218.159358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.159358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.159358 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -62.946 Base-Backbone interact. energy: 1.106 local terms energy: -75.040096 where: bonds (distance) C4'-P energy: -7.449 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -14.458 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -95.663247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.663247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.663247 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -42.919 Base-Backbone interact. energy: -0.849 local terms energy: -52.394702 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -9.048 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -95.010978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.010978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.010978 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -27.009 Base-Backbone interact. energy: -1.024 local terms energy: -59.551775 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -327.112068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.112068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.112068 (E_RNA) where: Base-Base interactions energy: -213.458 where: short stacking energy: -98.123 Base-Backbone interact. energy: -1.339 local terms energy: -112.315183 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -17.789 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -318.983401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.983401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.983401 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.608 local terms energy: -103.180995 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -312.076906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076906 (E_RNA) where: Base-Base interactions energy: -205.362 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.055 local terms energy: -106.659804 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -295.988208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.988208 (E_RNA) where: Base-Base interactions energy: -197.796 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.038 local terms energy: -98.154049 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -24.842 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -299.888598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888598 (E_RNA) where: Base-Base interactions energy: -204.843 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.597 local terms energy: -94.448541 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -312.171617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.171617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.171617 (E_RNA) where: Base-Base interactions energy: -216.129 where: short stacking energy: -98.420 Base-Backbone interact. energy: -0.765 local terms energy: -95.278065 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -275.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.334030 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.175 local terms energy: -81.601027 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -12.655 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -225.568691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.568691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.568691 (E_RNA) where: Base-Base interactions energy: -146.245 where: short stacking energy: -65.749 Base-Backbone interact. energy: -1.640 local terms energy: -77.683943 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -16.638 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -102.539519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.539519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539519 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -31.992 Base-Backbone interact. energy: -0.314 local terms energy: -69.431054 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -96.979362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.979362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.979362 (E_RNA) where: Base-Base interactions energy: -35.686 where: short stacking energy: -17.427 Base-Backbone interact. energy: 1.707 local terms energy: -63.000579 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -321.884788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.884788 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.193 local terms energy: -96.963139 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -317.989396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.989396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989396 (E_RNA) where: Base-Base interactions energy: -212.176 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.552 local terms energy: -105.261687 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -26.388 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: 420 Temperature: 1.000000 Total energy: -313.085896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.085896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.085896 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -95.888 Base-Backbone interact. energy: -1.648 local terms energy: -104.571418 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -17.328 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -306.660852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660852 (E_RNA) where: Base-Base interactions energy: -204.038 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.217 local terms energy: -102.405945 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -308.538122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.538122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.538122 (E_RNA) where: Base-Base interactions energy: -208.299 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.615 local terms energy: -99.623751 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -304.080554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.080554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.080554 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.072 local terms energy: -95.724749 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -29.015 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -238.249625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.249625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.249625 (E_RNA) where: Base-Base interactions energy: -163.769 where: short stacking energy: -69.271 Base-Backbone interact. energy: 0.300 local terms energy: -74.780071 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -260.316026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.316026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316026 (E_RNA) where: Base-Base interactions energy: -176.908 where: short stacking energy: -72.058 Base-Backbone interact. energy: 0.865 local terms energy: -84.273530 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -122.168796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.168796 (E_RNA) where: Base-Base interactions energy: -60.840 where: short stacking energy: -40.078 Base-Backbone interact. energy: 2.219 local terms energy: -63.547240 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: 0.678 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -103.264569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264569 (E_RNA) where: Base-Base interactions energy: -39.694 where: short stacking energy: -37.035 Base-Backbone interact. energy: 0.243 local terms energy: -63.814098 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -0.833 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -320.547124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.547124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.547124 (E_RNA) where: Base-Base interactions energy: -227.374 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.142 local terms energy: -93.031557 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -25.163 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -326.712272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.712272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712272 (E_RNA) where: Base-Base interactions energy: -215.759 where: short stacking energy: -103.268 Base-Backbone interact. energy: -1.702 local terms energy: -109.251470 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -313.407906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407906 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.001 local terms energy: -102.740517 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -28.807 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -320.985851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.985851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.985851 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.628 local terms energy: -110.290508 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -296.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.782319 (E_RNA) where: Base-Base interactions energy: -199.728 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.045 local terms energy: -97.010010 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -286.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.484475 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.001 local terms energy: -86.496603 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -249.894460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.894460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.894460 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.046 local terms energy: -85.147968 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -21.132 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -229.647062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647062 (E_RNA) where: Base-Base interactions energy: -149.243 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.953 local terms energy: -79.451154 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -107.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930266 (E_RNA) where: Base-Base interactions energy: -37.397 where: short stacking energy: -26.761 Base-Backbone interact. energy: 0.561 local terms energy: -71.094208 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -5.828 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -93.922822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.922822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.922822 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -36.067 Base-Backbone interact. energy: -0.011 local terms energy: -57.800674 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -322.534573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.534573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.534573 (E_RNA) where: Base-Base interactions energy: -215.383 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.007 local terms energy: -107.143954 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -29.513 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -316.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.803439 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.087 local terms energy: -112.216696 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -317.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.817159 (E_RNA) where: Base-Base interactions energy: -212.263 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.703 local terms energy: -104.850466 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -307.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.476846 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.343 local terms energy: -99.953170 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -13.581 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -298.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680612 (E_RNA) where: Base-Base interactions energy: -202.397 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.283 local terms energy: -96.001049 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.860 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -287.319887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.319887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.319887 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -80.910 Base-Backbone interact. energy: 1.375 local terms energy: -90.999107 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -26.030 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -247.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252588 (E_RNA) where: Base-Base interactions energy: -166.985 where: short stacking energy: -67.683 Base-Backbone interact. energy: 0.638 local terms energy: -80.905856 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -222.038193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038193 (E_RNA) where: Base-Base interactions energy: -146.551 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.384 local terms energy: -75.102649 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -13.517 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -102.362555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.362555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.362555 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.385 local terms energy: -58.754019 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -91.537374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.537374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.537374 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -29.281 Base-Backbone interact. energy: 0.973 local terms energy: -60.165907 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -326.588052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588052 (E_RNA) where: Base-Base interactions energy: -215.356 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.239 local terms energy: -110.992754 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -30.929 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -315.127970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.127970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.127970 (E_RNA) where: Base-Base interactions energy: -216.032 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.235 local terms energy: -98.861311 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -312.502948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.502948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.502948 (E_RNA) where: Base-Base interactions energy: -209.121 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.194 local terms energy: -103.188046 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -312.748300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.748300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.748300 (E_RNA) where: Base-Base interactions energy: -207.395 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.957 local terms energy: -104.396291 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -295.839155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.839155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.839155 (E_RNA) where: Base-Base interactions energy: -200.306 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.337 local terms energy: -95.196084 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.874 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: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -281.732850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732850 (E_RNA) where: Base-Base interactions energy: -197.054 where: short stacking energy: -73.221 Base-Backbone interact. energy: -1.453 local terms energy: -83.225587 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -246.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626062 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.964 local terms energy: -82.772395 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -215.498923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498923 (E_RNA) where: Base-Base interactions energy: -138.813 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.678 local terms energy: -76.007705 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -109.671119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.671119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.671119 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -42.232 Base-Backbone interact. energy: 1.212 local terms energy: -68.650758 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -13.042 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -109.682750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.682750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.682750 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.332 local terms energy: -58.360868 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -322.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.464563 (E_RNA) where: Base-Base interactions energy: -215.812 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.711 local terms energy: -105.941824 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.793 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -312.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913203 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.363 local terms energy: -105.182005 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -318.194860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.194860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194860 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.004 local terms energy: -102.836409 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -27.332 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -308.375802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.375802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.375802 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.415 local terms energy: -95.820301 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -278.220302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.220302 (E_RNA) where: Base-Base interactions energy: -183.474 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.015 local terms energy: -94.731945 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -293.989149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.989149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.989149 (E_RNA) where: Base-Base interactions energy: -199.119 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.333 local terms energy: -94.536851 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -32.325 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -246.383134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.383134 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -69.284 Base-Backbone interact. energy: -2.300 local terms energy: -86.830423 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -221.032507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.032507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032507 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.056 local terms energy: -71.078920 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -100.883861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.883861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.883861 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.739 local terms energy: -64.904650 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -101.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.886818 (E_RNA) where: Base-Base interactions energy: -28.741 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.034 local terms energy: -73.111733 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -328.189985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.189985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.189985 (E_RNA) where: Base-Base interactions energy: -222.149 where: short stacking energy: -98.248 Base-Backbone interact. energy: -1.350 local terms energy: -104.690800 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -318.473298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.473298 (E_RNA) where: Base-Base interactions energy: -221.740 where: short stacking energy: -100.426 Base-Backbone interact. energy: -1.203 local terms energy: -95.529857 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.853 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -311.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.256015 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.059 local terms energy: -99.252558 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -304.128139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128139 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.160 local terms energy: -104.152498 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -272.661302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661302 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.760 local terms energy: -88.483467 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -301.896083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.896083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.896083 (E_RNA) where: Base-Base interactions energy: -200.234 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.590 local terms energy: -101.071759 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -236.932388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.932388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.932388 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.016 local terms energy: -91.005536 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -210.641752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.641752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.641752 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -56.713 Base-Backbone interact. energy: -0.286 local terms energy: -75.784129 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -93.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.694817 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -27.070 Base-Backbone interact. energy: 0.647 local terms energy: -61.821083 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -106.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458482 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.156 local terms energy: -62.254388 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -329.104460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.104460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.104460 (E_RNA) where: Base-Base interactions energy: -219.449 where: short stacking energy: -98.366 Base-Backbone interact. energy: -1.267 local terms energy: -108.388811 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -320.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.493597 (E_RNA) where: Base-Base interactions energy: -211.630 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.030 local terms energy: -108.833509 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -310.411113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.411113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.411113 (E_RNA) where: Base-Base interactions energy: -206.805 where: short stacking energy: -95.015 Base-Backbone interact. energy: -1.123 local terms energy: -102.483452 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -30.518 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -308.590755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.590755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.590755 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.217 local terms energy: -102.260053 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -14.606 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -304.604648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.604648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.604648 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.005 local terms energy: -101.656440 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -282.147712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.147712 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.817 local terms energy: -84.899450 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -217.860377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.860377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.860377 (E_RNA) where: Base-Base interactions energy: -136.199 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.546 local terms energy: -81.115975 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -13.837 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -198.149838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.149838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.149838 (E_RNA) where: Base-Base interactions energy: -117.245 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.092 local terms energy: -80.812409 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -13.871 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -112.256309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.256309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.256309 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.030 local terms energy: -68.508426 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -92.544387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.544387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.544387 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.124 local terms energy: -52.533712 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -330.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.993968 (E_RNA) where: Base-Base interactions energy: -224.969 where: short stacking energy: -101.844 Base-Backbone interact. energy: -2.036 local terms energy: -103.989011 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.120 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -327.341889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341889 (E_RNA) where: Base-Base interactions energy: -222.723 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.001 local terms energy: -104.617117 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -318.516860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.516860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.516860 (E_RNA) where: Base-Base interactions energy: -215.568 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.772 local terms energy: -102.177299 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.338 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -311.899724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.899724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.899724 (E_RNA) where: Base-Base interactions energy: -208.323 where: short stacking energy: -97.839 Base-Backbone interact. energy: -1.014 local terms energy: -102.562556 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -294.177343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.177343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.177343 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.684 local terms energy: -100.553369 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -27.630 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -270.670091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670091 (E_RNA) where: Base-Base interactions energy: -185.753 where: short stacking energy: -69.706 Base-Backbone interact. energy: 1.123 local terms energy: -86.040131 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -232.665617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.665617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.665617 (E_RNA) where: Base-Base interactions energy: -157.036 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.110 local terms energy: -75.519579 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -111.874959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.874959 (E_RNA) where: Base-Base interactions energy: -47.605 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.442 local terms energy: -63.827611 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -193.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.209184 (E_RNA) where: Base-Base interactions energy: -120.187 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.833 local terms energy: -72.189038 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -112.396814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.396814 (E_RNA) where: Base-Base interactions energy: -40.076 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.155 local terms energy: -72.166068 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -324.989733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989733 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.509 local terms energy: -97.790915 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -13.320 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -320.665791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.665791 (E_RNA) where: Base-Base interactions energy: -206.285 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.085 local terms energy: -114.295750 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.499 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -310.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.867609 (E_RNA) where: Base-Base interactions energy: -206.252 where: short stacking energy: -88.496 Base-Backbone interact. energy: -1.144 local terms energy: -103.471907 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -310.761311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.761311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.761311 (E_RNA) where: Base-Base interactions energy: -214.331 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.800 local terms energy: -95.630308 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -14.293 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -293.539698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.539698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.539698 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.240 local terms energy: -96.323771 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -265.310446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.310446 (E_RNA) where: Base-Base interactions energy: -172.816 where: short stacking energy: -63.325 Base-Backbone interact. energy: 0.674 local terms energy: -93.168292 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -109.143359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.143359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.143359 (E_RNA) where: Base-Base interactions energy: -42.908 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.091 local terms energy: -66.143908 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -205.190424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.190424 (E_RNA) where: Base-Base interactions energy: -131.294 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.185 local terms energy: -73.711165 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -191.590936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.590936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.590936 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -56.119 Base-Backbone interact. energy: -0.224 local terms energy: -62.124872 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -6.330 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -110.536693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536693 (E_RNA) where: Base-Base interactions energy: -53.638 where: short stacking energy: -38.703 Base-Backbone interact. energy: -1.938 local terms energy: -54.960739 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -327.884640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.884640 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.001 local terms energy: -107.987443 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -19.162 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -313.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.523179 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.032 local terms energy: -99.856914 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -31.388 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: 429 Temperature: 1.000000 Total energy: -314.787787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.787787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787787 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.301 local terms energy: -99.430598 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.272 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -306.544439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544439 (E_RNA) where: Base-Base interactions energy: -209.012 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.106 local terms energy: -97.426116 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -275.655379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.655379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.655379 (E_RNA) where: Base-Base interactions energy: -182.680 where: short stacking energy: -85.975 Base-Backbone interact. energy: 0.584 local terms energy: -93.559775 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -292.443598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.443598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.443598 (E_RNA) where: Base-Base interactions energy: -198.720 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.013 local terms energy: -93.710251 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -12.025 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -113.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194985 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.274 local terms energy: -69.620781 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.822 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -246.638852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.638852 (E_RNA) where: Base-Base interactions energy: -168.166 where: short stacking energy: -71.185 Base-Backbone interact. energy: 0.338 local terms energy: -78.811105 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -17.273 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -204.120279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.120279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.120279 (E_RNA) where: Base-Base interactions energy: -123.702 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.558 local terms energy: -79.860201 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -16.228 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.149109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.149109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.149109 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.105 local terms energy: -67.264472 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -325.823647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.823647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823647 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.141 local terms energy: -109.223874 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -328.574804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.574804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.574804 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -96.512 Base-Backbone interact. energy: -0.023 local terms energy: -110.883561 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -315.038402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.038402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.038402 (E_RNA) where: Base-Base interactions energy: -212.812 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.629 local terms energy: -101.598242 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -301.384449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.384449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.384449 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.193 local terms energy: -92.623137 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -279.604203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.604203 (E_RNA) where: Base-Base interactions energy: -186.609 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.647 local terms energy: -92.348941 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -9.526 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -301.554729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554729 (E_RNA) where: Base-Base interactions energy: -202.884 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.008 local terms energy: -98.662967 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.177 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -271.141433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.141433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.141433 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.003 local terms energy: -85.986955 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -118.711279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.711279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.711279 (E_RNA) where: Base-Base interactions energy: -49.062 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.450 local terms energy: -69.199417 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -195.764691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764691 (E_RNA) where: Base-Base interactions energy: -120.407 where: short stacking energy: -50.946 Base-Backbone interact. energy: -0.776 local terms energy: -74.581646 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -12.280 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.948168 (E_RNA) where: Base-Base interactions energy: -35.906 where: short stacking energy: -35.845 Base-Backbone interact. energy: -0.378 local terms energy: -69.663386 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -327.094124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.094124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.094124 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.850 local terms energy: -99.353670 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -320.378746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.378746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.378746 (E_RNA) where: Base-Base interactions energy: -215.038 where: short stacking energy: -103.879 Base-Backbone interact. energy: -0.001 local terms energy: -105.340215 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -325.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453906 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.018 local terms energy: -104.054627 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -314.361553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.361553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.361553 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.550 local terms energy: -99.353101 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -282.443679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.443679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443679 (E_RNA) where: Base-Base interactions energy: -190.408 where: short stacking energy: -68.766 Base-Backbone interact. energy: -1.655 local terms energy: -90.381403 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -25.598 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -280.398783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398783 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.874 local terms energy: -88.023177 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -277.196710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.196710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196710 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.866 local terms energy: -90.164429 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -98.489553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.489553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.489553 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.143 local terms energy: -58.238052 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -105.046530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.046530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.046530 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.034 local terms energy: -61.747992 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.641 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -93.051978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.051978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.051978 (E_RNA) where: Base-Base interactions energy: -31.809 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.101 local terms energy: -61.141979 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -316.280971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.280971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.280971 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -97.607 Base-Backbone interact. energy: -1.584 local terms energy: -108.228448 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -312.692852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.692852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.692852 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -96.744 Base-Backbone interact. energy: 0.080 local terms energy: -105.870537 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -321.011805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.011805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.011805 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -103.250 Base-Backbone interact. energy: -1.696 local terms energy: -100.165516 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -15.838 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -324.267875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.267875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267875 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.006 local terms energy: -100.259709 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -267.855524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.855524 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.010 local terms energy: -86.676657 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -289.930661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.930661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.930661 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -87.391 Base-Backbone interact. energy: -1.087 local terms energy: -87.150394 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -278.473399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.473399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473399 (E_RNA) where: Base-Base interactions energy: -182.548 where: short stacking energy: -73.092 Base-Backbone interact. energy: 0.284 local terms energy: -96.209729 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -108.097719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.097719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.097719 (E_RNA) where: Base-Base interactions energy: -48.896 where: short stacking energy: -37.304 Base-Backbone interact. energy: -1.044 local terms energy: -58.157449 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -10.638 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -112.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.996640 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -51.384 Base-Backbone interact. energy: -0.033 local terms energy: -61.579387 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -4.534 flat angles P-C4'-P energy: -10.720 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -97.598145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598145 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -36.341 Base-Backbone interact. energy: 0.685 local terms energy: -61.942743 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -323.831618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.831618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.831618 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.001 local terms energy: -105.845423 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -30.286 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -323.875027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.875027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.875027 (E_RNA) where: Base-Base interactions energy: -218.280 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.634 local terms energy: -104.961554 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -318.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477967 (E_RNA) where: Base-Base interactions energy: -215.311 where: short stacking energy: -101.459 Base-Backbone interact. energy: -1.569 local terms energy: -101.597556 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -18.068 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -313.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.467454 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -92.008 Base-Backbone interact. energy: -1.908 local terms energy: -99.769918 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -266.970444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.970444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.970444 (E_RNA) where: Base-Base interactions energy: -178.192 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.274 local terms energy: -88.504581 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -290.489977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.489977 (E_RNA) where: Base-Base interactions energy: -202.641 where: short stacking energy: -91.739 Base-Backbone interact. energy: -1.807 local terms energy: -86.041324 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -272.897564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.897564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.897564 (E_RNA) where: Base-Base interactions energy: -188.238 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.008 local terms energy: -84.652120 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -128.319181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.319181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.319181 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.321 local terms energy: -67.827297 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -97.877728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.877728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.877728 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.174 local terms energy: -62.937101 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -91.312732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.312732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.312732 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.383 local terms energy: -58.220612 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -326.783257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783257 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.157 local terms energy: -105.554067 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -28.296 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -324.069444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.069444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.069444 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.829 local terms energy: -107.166079 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -16.894 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -318.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004466 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.821 local terms energy: -109.011480 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -302.053252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.053252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.053252 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.042 local terms energy: -102.069877 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -255.671210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.671210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.671210 (E_RNA) where: Base-Base interactions energy: -170.151 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.615 local terms energy: -84.905246 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -226.098777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.098777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.098777 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.151 local terms energy: -88.932734 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -207.061622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.061622 (E_RNA) where: Base-Base interactions energy: -137.379 where: short stacking energy: -46.732 Base-Backbone interact. energy: -0.138 local terms energy: -69.544129 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -116.537072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.537072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.537072 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.180 local terms energy: -50.538969 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -95.523071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523071 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.039 local terms energy: -60.079037 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -7.295 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -90.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.814070 (E_RNA) where: Base-Base interactions energy: -26.871 where: short stacking energy: -26.871 Base-Backbone interact. energy: -0.256 local terms energy: -63.687290 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.727 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -330.208723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208723 (E_RNA) where: Base-Base interactions energy: -221.366 where: short stacking energy: -104.826 Base-Backbone interact. energy: -1.702 local terms energy: -107.141228 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -314.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.372217 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.148 local terms energy: -103.216529 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -312.153704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.153704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153704 (E_RNA) where: Base-Base interactions energy: -206.419 where: short stacking energy: -95.919 Base-Backbone interact. energy: -1.807 local terms energy: -103.928126 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -30.084 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -311.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881828 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -94.305 Base-Backbone interact. energy: -1.600 local terms energy: -98.772010 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -275.619382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.619382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.619382 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.369 local terms energy: -94.986510 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -211.029847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.029847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.029847 (E_RNA) where: Base-Base interactions energy: -127.494 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.368 local terms energy: -83.167435 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.400 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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -243.097147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.097147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.097147 (E_RNA) where: Base-Base interactions energy: -172.649 where: short stacking energy: -78.235 Base-Backbone interact. energy: 0.825 local terms energy: -71.272528 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -103.750934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.750934 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.025 local terms energy: -61.514534 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -134.027151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.027151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.027151 (E_RNA) where: Base-Base interactions energy: -61.743 where: short stacking energy: -37.719 Base-Backbone interact. energy: 0.615 local terms energy: -72.898882 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -9.626 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -87.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.758661 (E_RNA) where: Base-Base interactions energy: -24.780 where: short stacking energy: -21.780 Base-Backbone interact. energy: -0.087 local terms energy: -62.891530 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -323.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.663480 (E_RNA) where: Base-Base interactions energy: -218.871 where: short stacking energy: -101.536 Base-Backbone interact. energy: 0.158 local terms energy: -104.950732 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -28.848 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: 436 Temperature: 0.950000 Total energy: -329.263883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263883 (E_RNA) where: Base-Base interactions energy: -230.869 where: short stacking energy: -105.731 Base-Backbone interact. energy: -0.240 local terms energy: -98.154189 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -30.253 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -310.844074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.844074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.844074 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.287 local terms energy: -103.808079 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -293.374821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.374821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.374821 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.007 local terms energy: -93.453736 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -26.222 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -224.638144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.638144 (E_RNA) where: Base-Base interactions energy: -137.100 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.087 local terms energy: -87.451219 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -251.923626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.923626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.923626 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.370 local terms energy: -85.568905 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -18.120 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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -244.028630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.028630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.028630 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.095 local terms energy: -88.267260 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -101.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.671045 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -30.735 Base-Backbone interact. energy: -1.139 local terms energy: -66.320993 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -100.611874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.611874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.611874 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -30.574 Base-Backbone interact. energy: 0.061 local terms energy: -66.749895 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -100.438881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.438881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438881 (E_RNA) where: Base-Base interactions energy: -43.202 where: short stacking energy: -38.304 Base-Backbone interact. energy: -0.283 local terms energy: -56.953704 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -327.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410345 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -100.085 Base-Backbone interact. energy: 0.391 local terms energy: -113.873833 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -30.117 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -325.335151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.335151 (E_RNA) where: Base-Base interactions energy: -219.693 where: short stacking energy: -98.375 Base-Backbone interact. energy: -1.496 local terms energy: -104.146611 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -318.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339033 (E_RNA) where: Base-Base interactions energy: -218.482 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.010 local terms energy: -99.846979 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -31.006 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -310.336738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.336738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.336738 (E_RNA) where: Base-Base interactions energy: -212.598 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.735 local terms energy: -97.003567 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -210.701655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.701655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.701655 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.341 local terms energy: -80.498197 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -254.148716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.148716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.148716 (E_RNA) where: Base-Base interactions energy: -167.000 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.468 local terms energy: -86.681122 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -245.152040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.152040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.152040 (E_RNA) where: Base-Base interactions energy: -156.867 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.497 local terms energy: -87.788073 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -20.033 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -109.883926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883926 (E_RNA) where: Base-Base interactions energy: -43.397 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.015 local terms energy: -66.471961 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -104.584762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.584762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584762 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.053 local terms energy: -64.336607 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -101.580162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.580162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580162 (E_RNA) where: Base-Base interactions energy: -27.459 where: short stacking energy: -27.459 Base-Backbone interact. energy: -0.090 local terms energy: -74.030939 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -324.563964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.563964 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.013 local terms energy: -111.929963 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -317.411164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.411164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.411164 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.014 local terms energy: -100.583046 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -308.765164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.765164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.765164 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -97.834 Base-Backbone interact. energy: -2.251 local terms energy: -95.444080 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -305.080029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.080029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.080029 (E_RNA) where: Base-Base interactions energy: -212.854 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.064 local terms energy: -92.162594 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -27.401 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -284.138916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.138916 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.461 local terms energy: -95.814450 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -207.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463445 (E_RNA) where: Base-Base interactions energy: -127.658 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.642 local terms energy: -79.163455 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -13.413 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -239.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.012351 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -67.320 Base-Backbone interact. energy: 1.402 local terms energy: -83.851246 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -105.274394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274394 (E_RNA) where: Base-Base interactions energy: -46.709 where: short stacking energy: -23.821 Base-Backbone interact. energy: -0.546 local terms energy: -58.020388 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -97.074571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.074571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.074571 (E_RNA) where: Base-Base interactions energy: -40.055 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.318 local terms energy: -56.701189 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -91.161077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.161077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.161077 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.291 local terms energy: -62.755331 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -325.283709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.283709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283709 (E_RNA) where: Base-Base interactions energy: -218.466 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.499 local terms energy: -106.319360 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -319.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.973438 (E_RNA) where: Base-Base interactions energy: -215.714 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.041 local terms energy: -104.218217 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -33.133 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -305.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.912769 (E_RNA) where: Base-Base interactions energy: -197.977 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.025 local terms energy: -107.910819 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -309.259728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.259728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259728 (E_RNA) where: Base-Base interactions energy: -202.534 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.579 local terms energy: -106.146325 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -300.025887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.025887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.025887 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.025 local terms energy: -88.594359 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -250.835669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.835669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.835669 (E_RNA) where: Base-Base interactions energy: -163.564 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.681 local terms energy: -86.590309 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -10.935 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -209.997844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.997844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.997844 (E_RNA) where: Base-Base interactions energy: -133.269 where: short stacking energy: -59.527 Base-Backbone interact. energy: 2.080 local terms energy: -78.809069 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -106.122707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.122707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.122707 (E_RNA) where: Base-Base interactions energy: -39.728 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.535 local terms energy: -65.860291 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -8.177 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -102.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189422 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.475 local terms energy: -58.815790 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -96.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646533 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -22.914 Base-Backbone interact. energy: 0.200 local terms energy: -60.726669 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -333.274667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.274667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.274667 (E_RNA) where: Base-Base interactions energy: -224.218 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.537 local terms energy: -108.519449 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -320.008201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.008201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.008201 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -91.107 Base-Backbone interact. energy: -1.784 local terms energy: -105.930496 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.583 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -314.790012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.790012 (E_RNA) where: Base-Base interactions energy: -211.475 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.171 local terms energy: -103.143696 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -320.050902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.050902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.050902 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -88.771 Base-Backbone interact. energy: -1.716 local terms energy: -104.834863 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -19.753 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -278.131309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.131309 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -73.022 Base-Backbone interact. energy: 0.043 local terms energy: -89.415739 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -21.986 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -264.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.127406 (E_RNA) where: Base-Base interactions energy: -174.498 where: short stacking energy: -79.640 Base-Backbone interact. energy: -0.354 local terms energy: -89.276161 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -234.420655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.420655 (E_RNA) where: Base-Base interactions energy: -156.209 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.068 local terms energy: -78.144071 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -110.563178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563178 (E_RNA) where: Base-Base interactions energy: -48.432 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.871 local terms energy: -61.260037 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -105.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.249813 (E_RNA) where: Base-Base interactions energy: -43.753 where: short stacking energy: -33.528 Base-Backbone interact. energy: -0.854 local terms energy: -60.642900 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -90.192375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.192375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.192375 (E_RNA) where: Base-Base interactions energy: -32.672 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.248 local terms energy: -57.272718 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -338.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.160574 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.541 local terms energy: -112.663881 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -323.993752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.993752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993752 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.331 local terms energy: -104.548585 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -304.148625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.148625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148625 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.015 local terms energy: -96.822492 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -27.887 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -306.926553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.926553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.926553 (E_RNA) where: Base-Base interactions energy: -203.857 where: short stacking energy: -91.076 Base-Backbone interact. energy: 0.007 local terms energy: -103.076959 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -303.997063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.997063 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.613 local terms energy: -105.850377 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -225.592698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.592698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.592698 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.201 local terms energy: -89.423986 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -19.587 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -256.636769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.636769 (E_RNA) where: Base-Base interactions energy: -172.274 where: short stacking energy: -68.815 Base-Backbone interact. energy: 0.066 local terms energy: -84.428306 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -22.247 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -103.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622164 (E_RNA) where: Base-Base interactions energy: -38.534 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.095 local terms energy: -64.993079 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -95.919552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.919552 (E_RNA) where: Base-Base interactions energy: -29.623 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.027 local terms energy: -66.269412 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -108.135431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135431 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.031 local terms energy: -74.223645 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -324.862391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.862391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862391 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -94.299 Base-Backbone interact. energy: 0.053 local terms energy: -102.246551 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -323.129068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.129068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129068 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -104.758 Base-Backbone interact. energy: -1.013 local terms energy: -105.913454 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -31.706 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -317.015638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.015638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.015638 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.001 local terms energy: -93.590796 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -315.179904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.179904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.179904 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.633 local terms energy: -106.842889 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.315 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -296.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.547910 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.615 local terms energy: -98.875810 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -218.148962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.148962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.148962 (E_RNA) where: Base-Base interactions energy: -139.321 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.095 local terms energy: -78.733027 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -16.761 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -234.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736084 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.927 local terms energy: -77.749577 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -14.480 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -102.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989117 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.802 local terms energy: -62.196768 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -10.186 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -102.549352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.549352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.549352 (E_RNA) where: Base-Base interactions energy: -35.888 where: short stacking energy: -35.185 Base-Backbone interact. energy: 0.461 local terms energy: -67.121743 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -98.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032160 (E_RNA) where: Base-Base interactions energy: -38.047 where: short stacking energy: -26.723 Base-Backbone interact. energy: -1.148 local terms energy: -58.837576 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: 1.599 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -325.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183500 (E_RNA) where: Base-Base interactions energy: -218.478 where: short stacking energy: -100.395 Base-Backbone interact. energy: -1.305 local terms energy: -105.400645 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -319.359176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.359176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.359176 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.044 local terms energy: -104.567051 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -309.386601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.386601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.386601 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.583 local terms energy: -98.812840 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -309.976459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.976459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.976459 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.067 local terms energy: -101.455733 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -293.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.084436 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.522 local terms energy: -86.816797 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -27.621 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -257.116525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.116525 (E_RNA) where: Base-Base interactions energy: -165.644 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.134 local terms energy: -91.338014 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -217.905024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.905024 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.925 local terms energy: -65.296618 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -4.375 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -120.875873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.875873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.875873 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.363 local terms energy: -55.342691 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -96.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.070022 (E_RNA) where: Base-Base interactions energy: -28.929 where: short stacking energy: -28.929 Base-Backbone interact. energy: 0.652 local terms energy: -67.793105 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -95.874670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.874670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.874670 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -24.509 Base-Backbone interact. energy: 1.255 local terms energy: -62.768654 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -325.375385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.375385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.375385 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -99.644 Base-Backbone interact. energy: -1.698 local terms energy: -100.654241 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -28.607 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -320.349101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.349101 (E_RNA) where: Base-Base interactions energy: -211.103 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.005 local terms energy: -109.240924 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -305.019299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.019299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.019299 (E_RNA) where: Base-Base interactions energy: -199.587 where: short stacking energy: -91.414 Base-Backbone interact. energy: -0.885 local terms energy: -104.547634 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -302.821413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821413 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.790 local terms energy: -104.274127 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -262.673288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.673288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.673288 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -86.167 Base-Backbone interact. energy: -1.531 local terms energy: -94.676222 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -26.213 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -297.685343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.685343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.685343 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -83.813 Base-Backbone interact. energy: 0.079 local terms energy: -98.222915 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -24.488 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -201.111388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.111388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.111388 (E_RNA) where: Base-Base interactions energy: -123.500 where: short stacking energy: -61.194 Base-Backbone interact. energy: 2.349 local terms energy: -79.959491 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -101.902628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902628 (E_RNA) where: Base-Base interactions energy: -33.791 where: short stacking energy: -30.426 Base-Backbone interact. energy: -0.382 local terms energy: -67.729632 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -104.773486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.773486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.773486 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -43.248 Base-Backbone interact. energy: -0.185 local terms energy: -61.639841 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -90.774185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.774185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.774185 (E_RNA) where: Base-Base interactions energy: -28.328 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.149 local terms energy: -62.296567 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -321.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.801703 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.006 local terms energy: -108.716056 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -328.981687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.981687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981687 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.023 local terms energy: -107.338734 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -311.571957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.571957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571957 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.231 local terms energy: -101.744498 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -307.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341123 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.086 local terms energy: -105.253534 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -31.662 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -263.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766064 (E_RNA) where: Base-Base interactions energy: -172.329 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.733 local terms energy: -90.704621 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -267.823172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.823172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.823172 (E_RNA) where: Base-Base interactions energy: -182.508 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.295 local terms energy: -85.020271 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -26.120 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -213.070338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.070338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.070338 (E_RNA) where: Base-Base interactions energy: -137.021 where: short stacking energy: -64.563 Base-Backbone interact. energy: 1.241 local terms energy: -77.290917 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -122.436697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.436697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.436697 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -54.949 Base-Backbone interact. energy: -0.109 local terms energy: -65.429863 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -8.240 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -97.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.710144 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.317 local terms energy: -57.925218 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -110.282401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.282401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.282401 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -31.831 Base-Backbone interact. energy: -1.503 local terms energy: -65.923394 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -332.553573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.553573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553573 (E_RNA) where: Base-Base interactions energy: -220.177 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.791 local terms energy: -111.585141 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -31.601 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -321.200923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.200923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.200923 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -98.400 Base-Backbone interact. energy: -1.394 local terms energy: -102.659576 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -315.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.748193 (E_RNA) where: Base-Base interactions energy: -211.312 where: short stacking energy: -97.783 Base-Backbone interact. energy: 0.248 local terms energy: -104.684115 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -27.684 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -305.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.522017 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.060 local terms energy: -104.606587 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -300.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.248278 (E_RNA) where: Base-Base interactions energy: -198.286 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.012 local terms energy: -101.949971 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -258.865884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.865884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865884 (E_RNA) where: Base-Base interactions energy: -173.273 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.028 local terms energy: -85.564510 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -23.584 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -256.870246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.870246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.870246 (E_RNA) where: Base-Base interactions energy: -166.984 where: short stacking energy: -65.768 Base-Backbone interact. energy: -0.499 local terms energy: -89.387320 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -103.573919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.573919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.573919 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.024 local terms energy: -58.254525 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -115.561131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.561131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.561131 (E_RNA) where: Base-Base interactions energy: -43.989 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.283 local terms energy: -71.289895 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -8.801 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -89.912962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.912962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.912962 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.121 local terms energy: -56.407580 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -6.006 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -325.358241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358241 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.094 local terms energy: -110.332163 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -28.301 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -333.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506251 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.779 local terms energy: -111.483604 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -309.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.731640 (E_RNA) where: Base-Base interactions energy: -210.022 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.386 local terms energy: -99.323321 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.842 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -309.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506075 (E_RNA) where: Base-Base interactions energy: -207.934 where: short stacking energy: -87.607 Base-Backbone interact. energy: 0.571 local terms energy: -102.142561 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -301.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566109 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.006 local terms energy: -101.177016 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.247 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -262.835301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835301 (E_RNA) where: Base-Base interactions energy: -189.915 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.956 local terms energy: -71.964493 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -16.267 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -248.992300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.992300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.992300 (E_RNA) where: Base-Base interactions energy: -159.344 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.280 local terms energy: -89.368805 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -102.814194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.814194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.814194 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.513 local terms energy: -55.084755 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 0.020 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -96.054491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.054491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.054491 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -32.371 Base-Backbone interact. energy: -0.444 local terms energy: -60.237955 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -101.656372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.656372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.656372 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.375 local terms energy: -63.941407 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -329.275250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275250 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.822 local terms energy: -109.463569 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -31.670 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -323.371784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371784 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -107.223 Base-Backbone interact. energy: -0.001 local terms energy: -104.574806 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -315.580883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.580883 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.066 local terms energy: -101.455742 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -302.468450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468450 (E_RNA) where: Base-Base interactions energy: -204.301 where: short stacking energy: -91.762 Base-Backbone interact. energy: -1.104 local terms energy: -97.063046 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -31.778 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -290.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.206107 (E_RNA) where: Base-Base interactions energy: -194.713 where: short stacking energy: -80.222 Base-Backbone interact. energy: -1.160 local terms energy: -94.333212 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -14.465 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -249.311959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.311959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.311959 (E_RNA) where: Base-Base interactions energy: -169.503 where: short stacking energy: -65.157 Base-Backbone interact. energy: 0.273 local terms energy: -80.081735 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -256.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.780450 (E_RNA) where: Base-Base interactions energy: -173.519 where: short stacking energy: -78.500 Base-Backbone interact. energy: 0.275 local terms energy: -83.536885 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -102.643105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643105 (E_RNA) where: Base-Base interactions energy: -34.420 where: short stacking energy: -31.219 Base-Backbone interact. energy: -0.695 local terms energy: -67.527754 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -105.094299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.094299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.094299 (E_RNA) where: Base-Base interactions energy: -40.440 where: short stacking energy: -36.732 Base-Backbone interact. energy: -0.074 local terms energy: -64.580167 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.267 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -89.311354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311354 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.170 local terms energy: -53.503498 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: 7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -335.332927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332927 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -103.870 Base-Backbone interact. energy: -1.427 local terms energy: -113.187467 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.416 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -324.384131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.384131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.384131 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.464 local terms energy: -98.314931 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -321.097194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.097194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.097194 (E_RNA) where: Base-Base interactions energy: -221.622 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.018 local terms energy: -99.457134 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -12.029 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -295.350499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.350499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.350499 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.261 local terms energy: -101.807425 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -277.479760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.479760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.479760 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -90.696 Base-Backbone interact. energy: 1.725 local terms energy: -80.784761 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.559 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: 449 Temperature: 1.150000 Total energy: -271.990776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.990776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.990776 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.031 local terms energy: -78.795633 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -268.776553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.776553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.776553 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.102 local terms energy: -90.246865 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -109.818387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.818387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.818387 (E_RNA) where: Base-Base interactions energy: -44.902 where: short stacking energy: -44.902 Base-Backbone interact. energy: -1.215 local terms energy: -63.701832 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -8.179 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -118.030512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030512 (E_RNA) where: Base-Base interactions energy: -54.443 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.218 local terms energy: -63.369278 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -99.238473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.238473 (E_RNA) where: Base-Base interactions energy: -37.334 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.243 local terms energy: -61.660731 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -329.753429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.753429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.753429 (E_RNA) where: Base-Base interactions energy: -222.198 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.042 local terms energy: -107.512967 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -328.205595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205595 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -100.674 Base-Backbone interact. energy: -1.059 local terms energy: -106.348185 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.556 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -309.528165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.528165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.528165 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.015 local terms energy: -104.689164 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -279.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.763585 (E_RNA) where: Base-Base interactions energy: -180.601 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.497 local terms energy: -98.664754 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -291.122329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.122329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122329 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -88.393 Base-Backbone interact. energy: -0.001 local terms energy: -98.307780 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -290.174054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.174054 (E_RNA) where: Base-Base interactions energy: -194.107 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.076 local terms energy: -95.991266 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -268.267400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.267400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267400 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.586 local terms energy: -88.095873 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -100.888351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.888351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.888351 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.328 local terms energy: -65.171775 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -106.008832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.008832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.008832 (E_RNA) where: Base-Base interactions energy: -43.196 where: short stacking energy: -40.367 Base-Backbone interact. energy: 1.878 local terms energy: -64.690344 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: 0.860 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -99.899282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.899282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899282 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.263 local terms energy: -62.967301 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -4.668 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -328.532468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.532468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.532468 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -103.148 Base-Backbone interact. energy: -1.289 local terms energy: -102.747712 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.876 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -324.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070728 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.526 local terms energy: -104.187513 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -311.632416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632416 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.395 local terms energy: -96.103220 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -254.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.218098 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -69.007 Base-Backbone interact. energy: -0.368 local terms energy: -84.707546 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -19.266 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -263.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.643223 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -79.331 Base-Backbone interact. energy: 0.130 local terms energy: -96.532727 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -20.686 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -278.163123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.163123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.163123 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -72.422 Base-Backbone interact. energy: -1.903 local terms energy: -93.187646 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -249.919611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.919611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.919611 (E_RNA) where: Base-Base interactions energy: -164.900 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.492 local terms energy: -84.528174 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -102.453998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453998 (E_RNA) where: Base-Base interactions energy: -28.395 where: short stacking energy: -19.913 Base-Backbone interact. energy: -0.153 local terms energy: -73.906032 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -2.869 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: 451 Temperature: 1.300000 Total energy: -95.871422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.871422 (E_RNA) where: Base-Base interactions energy: -29.119 where: short stacking energy: -23.753 Base-Backbone interact. energy: -0.611 local terms energy: -66.141962 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -91.721360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.721360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.721360 (E_RNA) where: Base-Base interactions energy: -30.735 where: short stacking energy: -28.923 Base-Backbone interact. energy: -1.527 local terms energy: -59.459792 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -0.120 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: 452 Temperature: 0.900000 Total energy: -326.588432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588432 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -102.919 Base-Backbone interact. energy: -1.589 local terms energy: -104.835140 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -28.715 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -322.060669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.060669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.060669 (E_RNA) where: Base-Base interactions energy: -219.037 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.012 local terms energy: -103.011494 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -313.232259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.232259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.232259 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -99.717 Base-Backbone interact. energy: -1.100 local terms energy: -97.687406 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.061 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -269.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.241021 (E_RNA) where: Base-Base interactions energy: -180.663 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.156 local terms energy: -88.422582 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -18.834 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -288.121562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.121562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121562 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -84.483 Base-Backbone interact. energy: 0.177 local terms energy: -90.442070 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -22.239 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -275.365948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.365948 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.066 local terms energy: -94.362956 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -253.261182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.261182 (E_RNA) where: Base-Base interactions energy: -167.923 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.850 local terms energy: -84.487937 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -114.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304045 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -41.750 Base-Backbone interact. energy: -0.206 local terms energy: -66.024497 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -12.042 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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -101.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.913395 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.455 local terms energy: -53.639315 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -92.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.746800 (E_RNA) where: Base-Base interactions energy: -30.148 where: short stacking energy: -21.850 Base-Backbone interact. energy: -1.140 local terms energy: -61.458567 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -321.931443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.931443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.931443 (E_RNA) where: Base-Base interactions energy: -219.825 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.656 local terms energy: -101.450379 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -27.098 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -319.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.347108 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -92.528 Base-Backbone interact. energy: -1.406 local terms energy: -102.449559 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -317.127113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.127113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.127113 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -99.121 Base-Backbone interact. energy: -0.003 local terms energy: -100.586793 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -287.786623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.786623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.786623 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.036 local terms energy: -98.751308 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -18.556 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: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -266.159117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.159117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159117 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.193 local terms energy: -97.194746 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -285.256655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.256655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.256655 (E_RNA) where: Base-Base interactions energy: -194.865 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.670 local terms energy: -89.721445 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -249.675490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.675490 (E_RNA) where: Base-Base interactions energy: -182.353 where: short stacking energy: -71.890 Base-Backbone interact. energy: 0.067 local terms energy: -67.389750 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -122.859547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.859547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859547 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -55.497 Base-Backbone interact. energy: -0.822 local terms energy: -57.243550 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -10.465 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -109.489253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.489253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.489253 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -38.593 Base-Backbone interact. energy: -0.101 local terms energy: -70.795597 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -99.722589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.722589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.722589 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -32.529 Base-Backbone interact. energy: -0.151 local terms energy: -67.042613 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.227 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -324.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.178777 (E_RNA) where: Base-Base interactions energy: -223.349 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.738 local terms energy: -100.091694 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -28.498 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -320.438408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.438408 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.027 local terms energy: -107.415812 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -314.263207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.263207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.263207 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -82.574 Base-Backbone interact. energy: -1.647 local terms energy: -108.689595 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -262.757362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.757362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757362 (E_RNA) where: Base-Base interactions energy: -168.711 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.736 local terms energy: -93.309865 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -266.075195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.075195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.075195 (E_RNA) where: Base-Base interactions energy: -176.775 where: short stacking energy: -81.331 Base-Backbone interact. energy: 2.950 local terms energy: -92.249789 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.964 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: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -248.335600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.335600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.335600 (E_RNA) where: Base-Base interactions energy: -165.158 where: short stacking energy: -77.622 Base-Backbone interact. energy: -2.693 local terms energy: -80.484362 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -200.517269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.517269 (E_RNA) where: Base-Base interactions energy: -126.047 where: short stacking energy: -62.661 Base-Backbone interact. energy: 0.663 local terms energy: -75.133546 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -12.518 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -97.330839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.330839 (E_RNA) where: Base-Base interactions energy: -37.737 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.151 local terms energy: -59.443220 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.991 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -98.895297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.895297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.895297 (E_RNA) where: Base-Base interactions energy: -37.574 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.566 local terms energy: -60.755837 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -1.388 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -90.126753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.126753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.126753 (E_RNA) where: Base-Base interactions energy: -27.864 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.446 local terms energy: -61.817228 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -5.431 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: 455 Temperature: 0.900000 Total energy: -322.978897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.978897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.978897 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.001 local terms energy: -107.359406 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -328.826446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.826446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.826446 (E_RNA) where: Base-Base interactions energy: -224.450 where: short stacking energy: -104.163 Base-Backbone interact. energy: -1.151 local terms energy: -103.225885 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -30.689 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: 455 Temperature: 1.000000 Total energy: -311.143863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.143863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143863 (E_RNA) where: Base-Base interactions energy: -208.501 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.424 local terms energy: -102.219529 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.351 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -283.301946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.301946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.301946 (E_RNA) where: Base-Base interactions energy: -180.220 where: short stacking energy: -85.491 Base-Backbone interact. energy: 0.746 local terms energy: -103.827265 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.685 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -262.347540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.347540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.347540 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.108 local terms energy: -91.122016 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.922 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -257.381317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.381317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.381317 (E_RNA) where: Base-Base interactions energy: -168.039 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.490 local terms energy: -88.852264 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -19.196 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -209.677784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677784 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -59.015 Base-Backbone interact. energy: -1.191 local terms energy: -72.418229 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -11.590 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -112.926302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.926302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.926302 (E_RNA) where: Base-Base interactions energy: -40.563 where: short stacking energy: -39.915 Base-Backbone interact. energy: -0.445 local terms energy: -71.918680 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -121.887421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.887421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.887421 (E_RNA) where: Base-Base interactions energy: -64.885 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.564 local terms energy: -56.439072 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -95.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.594524 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.573 Base-Backbone interact. energy: -0.211 local terms energy: -59.759912 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -326.135190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135190 (E_RNA) where: Base-Base interactions energy: -218.091 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.007 local terms energy: -108.037402 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -327.253335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.253335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.253335 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.959 local terms energy: -106.437110 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -293.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.559290 (E_RNA) where: Base-Base interactions energy: -195.496 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.258 local terms energy: -97.805505 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -306.083160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.083160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.083160 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.647 local terms energy: -98.949090 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.836 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -269.380626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380626 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.277 local terms energy: -96.864380 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -273.169854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.169854 (E_RNA) where: Base-Base interactions energy: -193.533 where: short stacking energy: -84.629 Base-Backbone interact. energy: 1.252 local terms energy: -80.889637 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.411 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -261.593802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.593802 (E_RNA) where: Base-Base interactions energy: -173.693 where: short stacking energy: -76.359 Base-Backbone interact. energy: 0.194 local terms energy: -88.095384 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -26.137 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -101.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.321870 (E_RNA) where: Base-Base interactions energy: -37.192 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.227 local terms energy: -63.902906 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -0.480 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -101.282704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.282704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.282704 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -16.806 Base-Backbone interact. energy: 0.745 local terms energy: -63.356453 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -100.234425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234425 (E_RNA) where: Base-Base interactions energy: -38.797 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.069 local terms energy: -61.368973 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -319.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.676836 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.523 local terms energy: -98.910584 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -298.333523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.333523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.333523 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.307 local terms energy: -97.850522 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -317.505902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.505902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.505902 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.092 local terms energy: -104.415089 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -309.874176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874176 (E_RNA) where: Base-Base interactions energy: -213.625 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.290 local terms energy: -95.959311 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -290.240401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240401 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.678 local terms energy: -90.705548 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -255.209964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.209964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.209964 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.008 local terms energy: -90.969128 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -271.350468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.350468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.350468 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.063 local terms energy: -91.073589 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -22.811 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -108.200598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.200598 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.173 local terms energy: -64.855240 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -104.059866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059866 (E_RNA) where: Base-Base interactions energy: -44.703 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.387 local terms energy: -58.970345 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -2.103 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -91.181453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.181453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.181453 (E_RNA) where: Base-Base interactions energy: -34.170 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.705 local terms energy: -56.306440 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -2.430 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -329.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.867482 (E_RNA) where: Base-Base interactions energy: -222.563 where: short stacking energy: -98.603 Base-Backbone interact. energy: -0.881 local terms energy: -106.424128 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -297.773120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.773120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.773120 (E_RNA) where: Base-Base interactions energy: -199.742 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.286 local terms energy: -97.745601 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -311.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914451 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.625 local terms energy: -96.357129 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -13.964 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -307.186160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.186160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.186160 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.048 local terms energy: -98.400639 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -294.294247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.294247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.294247 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.013 local terms energy: -94.739256 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -25.715 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -245.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798001 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -82.040 Base-Backbone interact. energy: -0.003 local terms energy: -77.374152 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -252.411629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.411629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.411629 (E_RNA) where: Base-Base interactions energy: -168.010 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.805 local terms energy: -83.596526 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -127.325681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.325681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.325681 (E_RNA) where: Base-Base interactions energy: -71.031 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.178 local terms energy: -56.116482 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: 3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -113.161680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161680 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -34.138 Base-Backbone interact. energy: -1.231 local terms energy: -74.548910 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -110.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622388 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.147 local terms energy: -69.376579 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -6.130 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -335.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.731438 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.218 local terms energy: -107.841565 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -17.922 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: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -318.850871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850871 (E_RNA) where: Base-Base interactions energy: -221.051 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.840 local terms energy: -96.959936 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -29.425 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -302.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.408299 (E_RNA) where: Base-Base interactions energy: -203.720 where: short stacking energy: -78.192 Base-Backbone interact. energy: -0.727 local terms energy: -97.961693 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -309.353436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.353436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.353436 (E_RNA) where: Base-Base interactions energy: -207.762 where: short stacking energy: -88.833 Base-Backbone interact. energy: -1.173 local terms energy: -100.418357 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -301.021024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.021024 (E_RNA) where: Base-Base interactions energy: -204.093 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.007 local terms energy: -96.921436 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -254.538332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.538332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.538332 (E_RNA) where: Base-Base interactions energy: -165.955 where: short stacking energy: -82.375 Base-Backbone interact. energy: 0.660 local terms energy: -89.243464 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.182 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -266.227260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.227260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.227260 (E_RNA) where: Base-Base interactions energy: -182.094 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.767 local terms energy: -83.365803 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.025 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -103.448065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.448065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.448065 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.443 local terms energy: -64.828618 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -108.230615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230615 (E_RNA) where: Base-Base interactions energy: -47.863 where: short stacking energy: -47.798 Base-Backbone interact. energy: -0.018 local terms energy: -60.349183 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.201 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -107.509427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.509427 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.460 local terms energy: -59.368947 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -7.407 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: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -326.142792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142792 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -101.961 Base-Backbone interact. energy: -1.897 local terms energy: -105.176952 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.183 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: 460 Temperature: 0.950000 Total energy: -322.714713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.714713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.714713 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -98.338 Base-Backbone interact. energy: -0.001 local terms energy: -102.730693 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -318.251717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.251717 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -96.491 Base-Backbone interact. energy: -1.050 local terms energy: -104.305315 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -31.538 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -295.197701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.197701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.197701 (E_RNA) where: Base-Base interactions energy: -197.221 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.038 local terms energy: -97.938463 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -305.300642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.300642 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.030 local terms energy: -96.427185 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -268.220583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.220583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.220583 (E_RNA) where: Base-Base interactions energy: -188.466 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.767 local terms energy: -78.987339 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -273.472661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472661 (E_RNA) where: Base-Base interactions energy: -188.112 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.064 local terms energy: -85.296594 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -23.364 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -106.097329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097329 (E_RNA) where: Base-Base interactions energy: -38.528 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.268 local terms energy: -67.301986 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -107.201711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.201711 (E_RNA) where: Base-Base interactions energy: -40.291 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.331 local terms energy: -66.580107 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -118.642303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.642303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.642303 (E_RNA) where: Base-Base interactions energy: -56.353 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.021 local terms energy: -62.268566 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -326.556405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.556405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.556405 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.005 local terms energy: -100.066342 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -323.518325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.518325 (E_RNA) where: Base-Base interactions energy: -225.417 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.335 local terms energy: -97.766518 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -29.410 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -322.594958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.594958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.594958 (E_RNA) where: Base-Base interactions energy: -226.030 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.992 local terms energy: -95.572716 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -299.968900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968900 (E_RNA) where: Base-Base interactions energy: -204.183 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.054 local terms energy: -95.731081 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.240 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -287.529272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.529272 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -76.314 Base-Backbone interact. energy: -2.464 local terms energy: -89.601233 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -272.486214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.486214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.486214 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.109 local terms energy: -96.227186 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -252.375105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375105 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.158 local terms energy: -90.728082 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -125.531047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.531047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.531047 (E_RNA) where: Base-Base interactions energy: -60.045 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.252 local terms energy: -65.233875 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -105.427363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.427363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.427363 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -24.765 Base-Backbone interact. energy: -0.423 local terms energy: -68.672582 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -90.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493839 (E_RNA) where: Base-Base interactions energy: -36.947 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.204 local terms energy: -53.342159 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -5.589 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -4.810 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -332.819977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.819977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.819977 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.171 local terms energy: -98.894438 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -324.199115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199115 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.030 local terms energy: -101.423688 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -308.457407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.457407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.457407 (E_RNA) where: Base-Base interactions energy: -209.189 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.000 local terms energy: -99.267808 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -27.559 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -296.237814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237814 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -92.468 Base-Backbone interact. energy: -1.626 local terms energy: -90.618552 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -28.749 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -296.752729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.752729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.752729 (E_RNA) where: Base-Base interactions energy: -203.949 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.004 local terms energy: -92.800147 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -265.911548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.911548 (E_RNA) where: Base-Base interactions energy: -190.840 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.112 local terms energy: -74.959699 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -274.142207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.142207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.142207 (E_RNA) where: Base-Base interactions energy: -178.358 where: short stacking energy: -82.526 Base-Backbone interact. energy: -1.467 local terms energy: -94.316901 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -23.942 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -107.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.009889 (E_RNA) where: Base-Base interactions energy: -44.827 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.246 local terms energy: -61.936804 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -103.702551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.702551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.702551 (E_RNA) where: Base-Base interactions energy: -43.144 where: short stacking energy: -43.144 Base-Backbone interact. energy: -0.350 local terms energy: -60.209031 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -99.971731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971731 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -23.562 Base-Backbone interact. energy: -0.417 local terms energy: -56.796318 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 5.127 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -332.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.140909 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -96.726 Base-Backbone interact. energy: -0.001 local terms energy: -105.079396 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -318.938731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.938731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.938731 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.242 local terms energy: -104.809351 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -312.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.197420 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -95.105 Base-Backbone interact. energy: 0.707 local terms energy: -101.093046 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -31.255 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -308.777510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.777510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.777510 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.766 local terms energy: -108.363169 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.819 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: 463 Temperature: 1.100000 Total energy: -280.436473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.436473 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.154 local terms energy: -87.499277 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -18.648 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: 463 Temperature: 1.150000 Total energy: -286.828094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.828094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.828094 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -85.098 Base-Backbone interact. energy: -0.009 local terms energy: -88.804460 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -256.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.760100 (E_RNA) where: Base-Base interactions energy: -177.620 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.222 local terms energy: -78.917487 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -103.612885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612885 (E_RNA) where: Base-Base interactions energy: -41.274 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.243 local terms energy: -62.095595 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -97.010709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.010709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.010709 (E_RNA) where: Base-Base interactions energy: -38.571 where: short stacking energy: -37.676 Base-Backbone interact. energy: 0.449 local terms energy: -58.888903 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -3.890 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -110.048029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.048029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.048029 (E_RNA) where: Base-Base interactions energy: -47.009 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.293 local terms energy: -62.746032 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -3.761 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -326.969691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.969691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969691 (E_RNA) where: Base-Base interactions energy: -221.399 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.031 local terms energy: -105.538812 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -310.353449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.353449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.353449 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -95.098 Base-Backbone interact. energy: -0.645 local terms energy: -102.555160 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -28.748 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -310.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.419719 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.160 local terms energy: -96.386894 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -24.057 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -313.929921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.929921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.929921 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.360 local terms energy: -104.672616 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -300.833402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.833402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.833402 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -91.941 Base-Backbone interact. energy: -0.032 local terms energy: -101.921349 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -28.544 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -257.056182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.056182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.056182 (E_RNA) where: Base-Base interactions energy: -171.231 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.399 local terms energy: -85.425921 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -266.531944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.531944 (E_RNA) where: Base-Base interactions energy: -175.531 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.048 local terms energy: -90.952852 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -22.304 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -113.525197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.525197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.525197 (E_RNA) where: Base-Base interactions energy: -45.977 where: short stacking energy: -43.271 Base-Backbone interact. energy: 1.120 local terms energy: -68.667515 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -104.711041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711041 (E_RNA) where: Base-Base interactions energy: -40.373 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.107 local terms energy: -64.231080 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -95.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.509842 (E_RNA) where: Base-Base interactions energy: -36.972 where: short stacking energy: -36.952 Base-Backbone interact. energy: 0.201 local terms energy: -58.739124 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -2.244 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -316.761891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.761891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.761891 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.420 local terms energy: -105.511203 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -31.706 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -318.490893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.490893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.490893 (E_RNA) where: Base-Base interactions energy: -211.614 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.271 local terms energy: -106.605438 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -313.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.306247 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.186 local terms energy: -103.775874 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -18.628 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -301.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.754998 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.709 local terms energy: -101.773955 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.829 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -305.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.562056 (E_RNA) where: Base-Base interactions energy: -209.703 where: short stacking energy: -91.860 Base-Backbone interact. energy: -1.593 local terms energy: -94.265829 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -27.680 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -267.647168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.647168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.647168 (E_RNA) where: Base-Base interactions energy: -181.207 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.630 local terms energy: -85.810231 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -21.106 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -252.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.752992 (E_RNA) where: Base-Base interactions energy: -164.189 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.215 local terms energy: -88.349384 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -6.778 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -99.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.521410 (E_RNA) where: Base-Base interactions energy: -47.902 where: short stacking energy: -41.657 Base-Backbone interact. energy: 1.428 local terms energy: -53.048092 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -0.363 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -103.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.637028 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.126 local terms energy: -60.065957 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -8.161 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -97.867965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.867965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.867965 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.148 local terms energy: -59.109899 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.882 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -331.919017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.919017 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -103.889 Base-Backbone interact. energy: -1.755 local terms energy: -108.495412 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -331.800371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.800371 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.203 local terms energy: -105.537316 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -309.940799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.940799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.940799 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.037 local terms energy: -101.259918 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -30.462 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -308.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463305 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.140 local terms energy: -100.663105 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -272.353669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.353669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.353669 (E_RNA) where: Base-Base interactions energy: -182.220 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.332 local terms energy: -89.802052 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -286.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.345803 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -86.459 Base-Backbone interact. energy: -1.060 local terms energy: -99.266045 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -15.265 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -222.643072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.643072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.643072 (E_RNA) where: Base-Base interactions energy: -134.454 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.214 local terms energy: -87.975377 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -106.797570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.797570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.797570 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -42.985 Base-Backbone interact. energy: 0.556 local terms energy: -56.132737 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -8.382 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -92.778262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.778262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.778262 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -25.499 Base-Backbone interact. energy: 0.465 local terms energy: -59.334932 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -3.154 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -94.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483478 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.339 local terms energy: -58.110777 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -324.099696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.099696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099696 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.068 local terms energy: -106.330362 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -324.225921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.225921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225921 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -104.253 Base-Backbone interact. energy: 1.899 local terms energy: -102.025983 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -314.027152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.027152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.027152 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -93.766 Base-Backbone interact. energy: -1.380 local terms energy: -106.002333 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -307.379355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.379355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.379355 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.747 local terms energy: -107.959652 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -271.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.490137 (E_RNA) where: Base-Base interactions energy: -186.299 where: short stacking energy: -76.258 Base-Backbone interact. energy: -1.245 local terms energy: -83.945767 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -225.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.308794 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -64.783 Base-Backbone interact. energy: 1.384 local terms energy: -76.876564 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.726 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -228.759078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.759078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.759078 (E_RNA) where: Base-Base interactions energy: -146.100 where: short stacking energy: -61.621 Base-Backbone interact. energy: -1.704 local terms energy: -80.955323 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -21.233 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -125.825365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.825365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.825365 (E_RNA) where: Base-Base interactions energy: -62.555 where: short stacking energy: -38.539 Base-Backbone interact. energy: 0.209 local terms energy: -63.479631 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -104.827398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.827398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.827398 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.103 local terms energy: -57.982665 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -97.134319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.134319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.134319 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.044 local terms energy: -54.076666 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: 7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -329.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.212637 (E_RNA) where: Base-Base interactions energy: -221.055 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.000 local terms energy: -108.157392 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -19.067 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -315.489857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.489857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.489857 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.555 local terms energy: -104.179824 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -313.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.876829 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.336 local terms energy: -99.620278 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.046 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -307.966017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.966017 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.263 local terms energy: -100.442148 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -26.818 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: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -261.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.982739 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.564 local terms energy: -82.220382 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -240.743517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743517 (E_RNA) where: Base-Base interactions energy: -161.675 where: short stacking energy: -73.476 Base-Backbone interact. energy: 2.030 local terms energy: -81.098423 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -23.011 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -240.585722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.585722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585722 (E_RNA) where: Base-Base interactions energy: -157.450 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.296 local terms energy: -82.840077 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -19.181 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -119.379453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.379453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.379453 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -39.845 Base-Backbone interact. energy: -0.143 local terms energy: -64.207805 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -4.846 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -111.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.589244 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -41.067 Base-Backbone interact. energy: 0.691 local terms energy: -43.667399 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.981 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -99.493658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.493658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.493658 (E_RNA) where: Base-Base interactions energy: -42.195 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.026 local terms energy: -57.272978 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -3.905 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -320.188729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.188729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188729 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.042 local terms energy: -102.793654 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -320.315687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.315687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.315687 (E_RNA) where: Base-Base interactions energy: -211.347 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.069 local terms energy: -108.900125 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -18.442 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -314.692465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.692465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.692465 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.038 local terms energy: -100.451210 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -305.771251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.771251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.771251 (E_RNA) where: Base-Base interactions energy: -204.988 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.531 local terms energy: -100.252011 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -236.794386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.794386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794386 (E_RNA) where: Base-Base interactions energy: -147.577 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.960 local terms energy: -88.258050 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -229.526797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.526797 (E_RNA) where: Base-Base interactions energy: -141.290 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.128 local terms energy: -88.108603 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -241.602592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.602592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.602592 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.317 local terms energy: -87.236691 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -99.924505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.924505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.924505 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -39.239 Base-Backbone interact. energy: 2.239 local terms energy: -54.854155 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -92.278477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.278477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.278477 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.759 local terms energy: -58.468251 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -96.780669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.780669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.780669 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.057 local terms energy: -63.769916 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.937 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -325.302916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.302916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.302916 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -97.102 Base-Backbone interact. energy: -1.695 local terms energy: -109.066744 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.689 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -326.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.111440 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.409 local terms energy: -103.464579 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -303.487919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487919 (E_RNA) where: Base-Base interactions energy: -205.087 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.603 local terms energy: -97.798313 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -26.647 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -305.253543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253543 (E_RNA) where: Base-Base interactions energy: -216.896 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.056 local terms energy: -88.300971 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -8.046 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -291.594505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.594505 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.713 local terms energy: -96.985681 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -24.657 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -251.025887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.025887 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -82.166 Base-Backbone interact. energy: 0.086 local terms energy: -82.703333 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -223.008618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.008618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008618 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.338 local terms energy: -75.431784 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -103.713459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.713459 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -34.261 Base-Backbone interact. energy: -1.275 local terms energy: -62.133863 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -2.345 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -105.930847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.930847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.930847 (E_RNA) where: Base-Base interactions energy: -40.203 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.074 local terms energy: -65.653840 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.371 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -119.091597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.091597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091597 (E_RNA) where: Base-Base interactions energy: -57.597 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.347 local terms energy: -61.147178 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -329.863031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.863031 (E_RNA) where: Base-Base interactions energy: -225.962 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.149 local terms energy: -103.752072 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.633 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -314.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.340973 (E_RNA) where: Base-Base interactions energy: -214.754 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.457 local terms energy: -99.129548 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -30.536 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -317.300837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.300837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.300837 (E_RNA) where: Base-Base interactions energy: -214.632 where: short stacking energy: -97.381 Base-Backbone interact. energy: -1.261 local terms energy: -101.408535 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -28.807 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -307.812459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.812459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.812459 (E_RNA) where: Base-Base interactions energy: -206.769 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.100 local terms energy: -100.943260 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.675 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -297.916155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.916155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.916155 (E_RNA) where: Base-Base interactions energy: -200.596 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.464 local terms energy: -96.856135 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.424 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -274.169752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169752 (E_RNA) where: Base-Base interactions energy: -180.520 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.001 local terms energy: -93.648804 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -225.404687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.404687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.404687 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -55.407 Base-Backbone interact. energy: 0.764 local terms energy: -80.101161 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -122.651540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.651540 (E_RNA) where: Base-Base interactions energy: -53.531 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.521 local terms energy: -68.599110 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -14.934 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -97.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.908797 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.204 local terms energy: -57.456259 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -4.879 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -100.937967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.937967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.937967 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -36.339 Base-Backbone interact. energy: -1.274 local terms energy: -60.427524 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -5.035 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: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -311.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.712470 (E_RNA) where: Base-Base interactions energy: -212.908 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.144 local terms energy: -98.659808 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -319.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.604776 (E_RNA) where: Base-Base interactions energy: -223.965 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.761 local terms energy: -94.878778 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -314.327289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.327289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.327289 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -97.386 Base-Backbone interact. energy: -0.040 local terms energy: -99.310461 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.450 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -299.972507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.972507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.972507 (E_RNA) where: Base-Base interactions energy: -199.874 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.754 local terms energy: -99.344731 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -303.194729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.194729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.194729 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.003 local terms energy: -94.712339 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -291.007855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007855 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.505 local terms energy: -95.882984 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -209.796731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.796731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.796731 (E_RNA) where: Base-Base interactions energy: -132.786 where: short stacking energy: -66.525 Base-Backbone interact. energy: 0.611 local terms energy: -77.622049 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -104.773226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.773226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.773226 (E_RNA) where: Base-Base interactions energy: -40.777 where: short stacking energy: -31.896 Base-Backbone interact. energy: 1.617 local terms energy: -65.613484 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -186.910492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.910492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.910492 (E_RNA) where: Base-Base interactions energy: -111.524 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.685 local terms energy: -74.700996 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -11.368 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -95.959857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959857 (E_RNA) where: Base-Base interactions energy: -26.739 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.082 local terms energy: -69.139388 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -322.047912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047912 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.546 local terms energy: -98.101666 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -320.950948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.950948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950948 (E_RNA) where: Base-Base interactions energy: -217.116 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.615 local terms energy: -103.220110 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -312.697803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.697803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.697803 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.000 local terms energy: -96.118498 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -305.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056807 (E_RNA) where: Base-Base interactions energy: -208.368 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.062 local terms energy: -96.626504 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -28.693 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -294.507548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.507548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.507548 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -88.682 Base-Backbone interact. energy: -0.037 local terms energy: -85.277491 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -290.706502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.706502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.706502 (E_RNA) where: Base-Base interactions energy: -197.192 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.201 local terms energy: -93.313530 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.836 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -165.072776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.072776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.072776 (E_RNA) where: Base-Base interactions energy: -103.669 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.752 local terms energy: -60.651397 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -208.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.285818 (E_RNA) where: Base-Base interactions energy: -133.311 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.116 local terms energy: -74.858602 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -109.029368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.029368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.029368 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.354 local terms energy: -53.237519 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -13.754 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -94.295061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.295061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.295061 (E_RNA) where: Base-Base interactions energy: -30.409 where: short stacking energy: -25.580 Base-Backbone interact. energy: -0.123 local terms energy: -63.763217 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -15.152 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -323.763166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763166 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -100.104 Base-Backbone interact. energy: -1.540 local terms energy: -103.800902 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -325.933206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933206 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.416 local terms energy: -110.730655 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -323.076070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.076070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.076070 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.011 local terms energy: -106.901003 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -304.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.266684 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.470 local terms energy: -90.735230 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -287.977937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.977937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.977937 (E_RNA) where: Base-Base interactions energy: -194.596 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.068 local terms energy: -93.313461 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -297.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.418493 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.293 local terms energy: -105.747861 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -211.871318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.871318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.871318 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.205 local terms energy: -75.768191 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -167.175251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.175251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.175251 (E_RNA) where: Base-Base interactions energy: -92.025 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.477 local terms energy: -74.673673 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -7.079 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -102.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304288 (E_RNA) where: Base-Base interactions energy: -30.991 where: short stacking energy: -28.141 Base-Backbone interact. energy: 0.714 local terms energy: -72.027574 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -89.817194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.817194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817194 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -22.416 Base-Backbone interact. energy: -0.405 local terms energy: -63.741737 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -326.156475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.156475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156475 (E_RNA) where: Base-Base interactions energy: -220.806 where: short stacking energy: -102.853 Base-Backbone interact. energy: -1.699 local terms energy: -103.651729 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.410 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -324.068750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.068750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.068750 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.971 local terms energy: -105.517603 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -314.234780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.234780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.234780 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.362 local terms energy: -102.971154 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.612 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -309.967018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.967018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.967018 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.021 local terms energy: -103.144291 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -27.652 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -297.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.393801 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.001 local terms energy: -91.149587 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -3.104 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -291.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.818456 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.003 local terms energy: -90.256680 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -221.499867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499867 (E_RNA) where: Base-Base interactions energy: -135.742 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.139 local terms energy: -85.619625 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -108.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.590800 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.855 local terms energy: -55.439281 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -194.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.907844 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.019 local terms energy: -81.089216 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -103.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760999 (E_RNA) where: Base-Base interactions energy: -32.196 where: short stacking energy: -31.431 Base-Backbone interact. energy: 0.018 local terms energy: -71.582592 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -323.779460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779460 (E_RNA) where: Base-Base interactions energy: -219.420 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.192 local terms energy: -104.167802 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -30.681 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -312.649777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649777 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.006 local terms energy: -94.694032 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -316.402997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402997 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.023 local terms energy: -101.108748 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.063 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -302.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041677 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.383 local terms energy: -98.877515 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -26.245 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -287.019193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.019193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.019193 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.685 local terms energy: -88.741440 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.098 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -284.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.113840 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.511 local terms energy: -95.286113 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -199.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006899 (E_RNA) where: Base-Base interactions energy: -115.895 where: short stacking energy: -55.513 Base-Backbone interact. energy: -0.176 local terms energy: -82.936102 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -119.982460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.982460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.982460 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -55.908 Base-Backbone interact. energy: 0.470 local terms energy: -64.349933 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -196.528018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.528018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.528018 (E_RNA) where: Base-Base interactions energy: -121.458 where: short stacking energy: -60.015 Base-Backbone interact. energy: 0.022 local terms energy: -75.091579 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -98.815065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.815065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.815065 (E_RNA) where: Base-Base interactions energy: -37.683 where: short stacking energy: -27.233 Base-Backbone interact. energy: -1.021 local terms energy: -60.111251 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -9.329 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: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -323.003120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.003120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.003120 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -93.430 Base-Backbone interact. energy: 1.388 local terms energy: -106.154159 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.522 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -308.275607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.275607 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.023 local terms energy: -97.183479 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -314.664959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.664959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.664959 (E_RNA) where: Base-Base interactions energy: -210.629 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.710 local terms energy: -103.326211 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -299.420867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.420867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.420867 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.057 local terms energy: -90.668034 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -10.897 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -256.838732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.838732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838732 (E_RNA) where: Base-Base interactions energy: -161.581 where: short stacking energy: -79.607 Base-Backbone interact. energy: -1.284 local terms energy: -93.973486 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -22.712 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -292.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.423215 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.487 local terms energy: -93.207470 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.715 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -199.350709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.350709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.350709 (E_RNA) where: Base-Base interactions energy: -120.463 where: short stacking energy: -57.533 Base-Backbone interact. energy: -0.140 local terms energy: -78.747419 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -11.502 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: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -197.166196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.166196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.166196 (E_RNA) where: Base-Base interactions energy: -129.131 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.503 local terms energy: -67.532175 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -10.633 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -115.522475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.522475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.522475 (E_RNA) where: Base-Base interactions energy: -44.000 where: short stacking energy: -18.080 Base-Backbone interact. energy: -0.720 local terms energy: -70.802467 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -2.727 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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -99.773557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773557 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.236 local terms energy: -58.758565 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -326.559230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559230 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.367 local terms energy: -106.573491 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -17.966 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -317.557028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.557028 (E_RNA) where: Base-Base interactions energy: -212.585 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.390 local terms energy: -104.581722 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -28.798 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -313.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.898600 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.009 local terms energy: -105.310528 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -306.079173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.079173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.079173 (E_RNA) where: Base-Base interactions energy: -204.667 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.217 local terms energy: -101.195013 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -316.764246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.764246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.764246 (E_RNA) where: Base-Base interactions energy: -215.149 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.050 local terms energy: -101.565627 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -30.210 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: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -271.937648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.937648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.937648 (E_RNA) where: Base-Base interactions energy: -193.283 where: short stacking energy: -80.751 Base-Backbone interact. energy: 0.485 local terms energy: -79.139931 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -218.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.171231 (E_RNA) where: Base-Base interactions energy: -145.506 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.238 local terms energy: -72.427076 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -207.816789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.816789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.816789 (E_RNA) where: Base-Base interactions energy: -122.797 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.278 local terms energy: -84.741682 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -112.842632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.842632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.842632 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -42.199 Base-Backbone interact. energy: -0.600 local terms energy: -58.666997 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -93.286035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.286035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.286035 (E_RNA) where: Base-Base interactions energy: -33.460 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.395 local terms energy: -59.430810 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -324.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.517855 (E_RNA) where: Base-Base interactions energy: -217.093 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.514 local terms energy: -106.911014 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -25.409 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: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -312.808341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.808341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.808341 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.001 local terms energy: -98.870280 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -29.113 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -312.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.511280 (E_RNA) where: Base-Base interactions energy: -201.522 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.217 local terms energy: -110.772455 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -295.833340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.833340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.833340 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -88.912 Base-Backbone interact. energy: 0.311 local terms energy: -99.493829 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -295.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.554005 (E_RNA) where: Base-Base interactions energy: -201.698 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.851 local terms energy: -93.005686 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -290.299632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.299632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.299632 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.021 local terms energy: -102.416626 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -243.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.431176 (E_RNA) where: Base-Base interactions energy: -158.670 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.304 local terms energy: -84.457149 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -190.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987459 (E_RNA) where: Base-Base interactions energy: -119.825 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.517 local terms energy: -70.645306 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -103.889408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.889408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.889408 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.288 local terms energy: -60.020718 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -5.845 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -88.342434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.342434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.342434 (E_RNA) where: Base-Base interactions energy: -28.447 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.120 local terms energy: -59.775145 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: 3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/CHALLENGE_1-56d36f8d_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -319.631101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631101 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -95.898 Base-Backbone interact. energy: -1.452 local terms energy: -108.836255 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -17.107 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -326.359497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.359497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.359497 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.122 local terms energy: -105.693525 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -27.665 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: 480 Temperature: 1.000000 Total energy: -305.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.497553 (E_RNA) where: Base-Base interactions energy: -203.422 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.189 local terms energy: -101.886337 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -310.461264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.461264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.461264 (E_RNA) where: Base-Base interactions energy: -210.031 where: short stacking energy: -93.581 Base-Backbone interact. energy: 0.766 local terms energy: -101.195601 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.802 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -291.898341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.898341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898341 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.332 local terms energy: -88.844290 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -287.715918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.715918 (E_RNA) where: Base-Base interactions energy: -193.939 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.845 local terms energy: -92.931717 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -236.194075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.194075 (E_RNA) where: Base-Base interactions energy: -155.084 where: short stacking energy: -75.288 Base-Backbone interact. energy: 0.666 local terms energy: -81.775553 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -24.201 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -160.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.086063 (E_RNA) where: Base-Base interactions energy: -90.328 where: short stacking energy: -40.308 Base-Backbone interact. energy: -1.042 local terms energy: -68.716158 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -2.544 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -100.612982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.612982 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -35.267 Base-Backbone interact. energy: -0.210 local terms energy: -65.135661 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -95.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275824 (E_RNA) where: Base-Base interactions energy: -29.796 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.139 local terms energy: -65.340861 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -9.366 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -321.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.193366 (E_RNA) where: Base-Base interactions energy: -211.024 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.496 local terms energy: -109.672795 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -333.341260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.341260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.341260 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -103.928 Base-Backbone interact. energy: -1.557 local terms energy: -103.849624 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -311.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969592 (E_RNA) where: Base-Base interactions energy: -217.302 where: short stacking energy: -93.192 Base-Backbone interact. energy: -1.549 local terms energy: -93.119329 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -305.388490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.388490 (E_RNA) where: Base-Base interactions energy: -213.677 where: short stacking energy: -88.101 Base-Backbone interact. energy: 2.555 local terms energy: -94.266101 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -28.897 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -299.407444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.407444 (E_RNA) where: Base-Base interactions energy: -191.372 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.602 local terms energy: -107.433722 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -212.749632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.749632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.749632 (E_RNA) where: Base-Base interactions energy: -135.821 where: short stacking energy: -67.887 Base-Backbone interact. energy: 0.133 local terms energy: -77.061178 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -264.596317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.596317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.596317 (E_RNA) where: Base-Base interactions energy: -179.004 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.054 local terms energy: -85.538270 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -22.886 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -167.075148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.075148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.075148 (E_RNA) where: Base-Base interactions energy: -89.435 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.082 local terms energy: -77.558097 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -12.592 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -91.404472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.404472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404472 (E_RNA) where: Base-Base interactions energy: -24.195 where: short stacking energy: -24.097 Base-Backbone interact. energy: -0.336 local terms energy: -66.872896 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -92.231535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231535 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.255 local terms energy: -60.916298 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE